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

C28H29F2N5O3S — CID 126738053

IUPACbenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
SMILESNC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C28H29F2N5O3S/c29-25(30)23-12-13-24(39-23)26(36)34-27-33-21-14-18(15-32-28(37)38-16-17-4-2-1-3-5-17)6-11-22(21)35(27)20-9-7-19(31)8-10-20/h1-6,11-14,19-20,25H,7-10,15-16,31H2,(H,32,37)(H,33,34,36)
InChIKeyNEWDRSYRUCGFSC-UHFFFAOYSA-N
MW553.64 g/mol
LogP6.16
Rot. Bonds8

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

benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (PubChem CID 126738053) has the molecular formula C28H29F2N5O3S and a molecular weight of 553.64 g/mol. Its IUPAC name is benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
PubChem CID126738053
Molecular FormulaC28H29F2N5O3S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Namebenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
SMILESNC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C28H29F2N5O3S/c29-25(30)23-12-13-24(39-23)26(36)34-27-33-21-14-18(15-32-28(37)38-16-17-4-2-1-3-5-17)6-11-22(21)35(27)20-9-7-19(31)8-10-20/h1-6,11-14,19-20,25H,7-10,15-16,31H2,(H,32,37)(H,33,34,36)
InChIKeyNEWDRSYRUCGFSC-UHFFFAOYSA-N
XLogP6.16
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (CID 126738053) is benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is NC1CCC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)CC1.
What is the InChIKey of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The InChIKey is NEWDRSYRUCGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3S/c29-25(30)23-12-13-24(39-23)26(36)34-27-33-21-14-18(15-32-28(37)38-16-17-4-2-1-3-5-17)6-11-22(21)35(27)20-9-7-19(31)8-10-20/h1-6,11-14,19-20,25H,7-10,15-16,31H2,(H,32,37)(H,33,34,36).
What are the key properties of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate has a molecular weight of 553.64 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126738053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).