tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C22H25BrN4O3S — CID 140682819

IUPACtert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(Br)s2)nc2ccccc21
InChIInChI=1S/C22H25BrN4O3S/c1-22(2,3)30-21(29)26-12-6-7-14(26)13-27-16-9-5-4-8-15(16)24-20(27)25-19(28)17-10-11-18(23)31-17/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyISMTUKQSFPPMCY-AWEZNQCLSA-N
MW505.44 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 140682819) has the molecular formula C22H25BrN4O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID140682819
Molecular FormulaC22H25BrN4O3S
Molecular Weight505.44 g/mol
Exact Mass504.08
IUPAC Nametert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(Br)s2)nc2ccccc21
InChIInChI=1S/C22H25BrN4O3S/c1-22(2,3)30-21(29)26-12-6-7-14(26)13-27-16-9-5-4-8-15(16)24-20(27)25-19(28)17-10-11-18(23)31-17/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyISMTUKQSFPPMCY-AWEZNQCLSA-N
XLogP5.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682779
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
CID 90044974
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
tert-butyl (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126603747
N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123359921
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71634611
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631349
tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
CID 90045422
N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 134447421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 140682819) is tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(Br)s2)nc2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ISMTUKQSFPPMCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25BrN4O3S/c1-22(2,3)30-21(29)26-12-6-7-14(26)13-27-16-9-5-4-8-15(16)24-20(27)25-19(28)17-10-11-18(23)31-17/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 505.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140682819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).