benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate

C31H32BrF2N5O4S — CID 126737486

IUPACbenzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
SMILESO=C(CCBr)NC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C31H32BrF2N5O4S/c32-15-14-27(40)36-21-7-9-22(10-8-21)39-24-11-6-20(17-35-31(42)43-18-19-4-2-1-3-5-19)16-23(24)37-30(39)38-29(41)26-13-12-25(44-26)28(33)34/h1-6,11-13,16,21-22,28H,7-10,14-15,17-18H2,(H,35,42)(H,36,40)(H,37,38,41)
InChIKeyRZSZEISBNFYXEX-UHFFFAOYSA-N
MW688.60 g/mol
LogP7.10
Rot. Bonds11

About benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate

benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (PubChem CID 126737486) has the molecular formula C31H32BrF2N5O4S and a molecular weight of 688.60 g/mol. Its IUPAC name is benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
PubChem CID126737486
Molecular FormulaC31H32BrF2N5O4S
Molecular Weight688.60 g/mol
Exact Mass687.13
IUPAC Namebenzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
SMILESO=C(CCBr)NC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C31H32BrF2N5O4S/c32-15-14-27(40)36-21-7-9-22(10-8-21)39-24-11-6-20(17-35-31(42)43-18-19-4-2-1-3-5-19)16-23(24)37-30(39)38-29(41)26-13-12-25(44-26)28(33)34/h1-6,11-13,16,21-22,28H,7-10,14-15,17-18H2,(H,35,42)(H,36,40)(H,37,38,41)
InChIKeyRZSZEISBNFYXEX-UHFFFAOYSA-N
XLogP7.10
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.60
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (CID 126737486) is benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is O=C(CCBr)NC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1.
What is the InChIKey of benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The InChIKey is RZSZEISBNFYXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF2N5O4S/c32-15-14-27(40)36-21-7-9-22(10-8-21)39-24-11-6-20(17-35-31(42)43-18-19-4-2-1-3-5-19)16-23(24)37-30(39)38-29(41)26-13-12-25(44-26)28(33)34/h1-6,11-13,16,21-22,28H,7-10,14-15,17-18H2,(H,35,42)(H,36,40)(H,37,38,41).
What are the key properties of benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate has a molecular weight of 688.60 g/mol, XLogP of 7.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126737486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).