benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide

C74H92BrClF4N10O7S2 — CID 162166661

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide
SMILESBr.C.C=CC(=O)Cl.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C39H45F2N5O4S.C31H39F2N5O2S.C3H3ClO.CH4.BrH/c1-6-33(47)44-18-10-17-39(24-44)20-28(21-39)46-30-14-13-27(19-29(30)42-36(46)43-35(48)32-16-15-31(51-32)34(40)41)22-45(25(2)38(3,4)5)37(49)50-23-26-11-8-7-9-12-26;1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33;1-2-3(4)5;;/h6-9,11-16,19,25,28,34H,1,10,17-18,20-24H2,2-5H3,(H,42,43,48);6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40);2H,1H2;1H4;1H/t25-,28?,39?;19-,21?,31?;;;/m00.../s1
InChIKeyXNAHCOXGEKNBEG-LMUCINKSSA-N
MW1489.10 g/mol
LogP18.08
Rot. Bonds19

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide (PubChem CID 162166661) has the molecular formula C74H92BrClF4N10O7S2 and a molecular weight of 1489.10 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide
PubChem CID162166661
Molecular FormulaC74H92BrClF4N10O7S2
Molecular Weight1489.10 g/mol
Exact Mass1486.54
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide
SMILESBr.C.C=CC(=O)Cl.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C39H45F2N5O4S.C31H39F2N5O2S.C3H3ClO.CH4.BrH/c1-6-33(47)44-18-10-17-39(24-44)20-28(21-39)46-30-14-13-27(19-29(30)42-36(46)43-35(48)32-16-15-31(51-32)34(40)41)22-45(25(2)38(3,4)5)37(49)50-23-26-11-8-7-9-12-26;1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33;1-2-3(4)5;;/h6-9,11-16,19,25,28,34H,1,10,17-18,20-24H2,2-5H3,(H,42,43,48);6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40);2H,1H2;1H4;1H/t25-,28?,39?;19-,21?,31?;;;/m00.../s1
InChIKeyXNAHCOXGEKNBEG-LMUCINKSSA-N
XLogP18.08
TPSA193.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.10
LogP ≤ 518.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide
CID 159019594
tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 159693083
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440964
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 90045285
N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331536
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045076
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290686
5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 157305362
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290719
5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737610
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
CID 159296169
tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90077536

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide (CID 162166661) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide is Br.C.C=CC(=O)Cl.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide?
The InChIKey is XNAHCOXGEKNBEG-LMUCINKSSA-N. The full InChI is InChI=1S/C39H45F2N5O4S.C31H39F2N5O2S.C3H3ClO.CH4.BrH/c1-6-33(47)44-18-10-17-39(24-44)20-28(21-39)46-30-14-13-27(19-29(30)42-36(46)43-35(48)32-16-15-31(51-32)34(40)41)22-45(25(2)38(3,4)5)37(49)50-23-26-11-8-7-9-12-26;1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33;1-2-3(4)5;;/h6-9,11-16,19,25,28,34H,1,10,17-18,20-24H2,2-5H3,(H,42,43,48);6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40);2H,1H2;1H4;1H/t25-,28?,39?;19-,21?,31?;;;/m00.../s1.
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide has a molecular weight of 1489.10 g/mol, XLogP of 18.08, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride;hydrobromide is sourced from PubChem (CID 162166661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).