1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid

C29H34N6O3S — CID 129052631

IUPAC1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid
SMILESCC(C)(C)C(CN(Cc1nc2ccccc2[nH]1)C(=O)O)c1nc(C(=O)NCC2CCCc3cccnc32)cs1
InChIInChI=1S/C29H34N6O3S/c1-29(2,3)20(15-35(28(37)38)16-24-32-21-11-4-5-12-22(21)33-24)27-34-23(17-39-27)26(36)31-14-19-9-6-8-18-10-7-13-30-25(18)19/h4-5,7,10-13,17,19-20H,6,8-9,14-16H2,1-3H3,(H,31,36)(H,32,33)(H,37,38)
InChIKeyGMCPPTOZBRXZKS-UHFFFAOYSA-N
MW546.70 g/mol
LogP5.57
Rot. Bonds8

About 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid

1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid (PubChem CID 129052631) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid
PubChem CID129052631
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC Name1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid
SMILESCC(C)(C)C(CN(Cc1nc2ccccc2[nH]1)C(=O)O)c1nc(C(=O)NCC2CCCc3cccnc32)cs1
InChIInChI=1S/C29H34N6O3S/c1-29(2,3)20(15-35(28(37)38)16-24-32-21-11-4-5-12-22(21)33-24)27-34-23(17-39-27)26(36)31-14-19-9-6-8-18-10-7-13-30-25(18)19/h4-5,7,10-13,17,19-20H,6,8-9,14-16H2,1-3H3,(H,31,36)(H,32,33)(H,37,38)
InChIKeyGMCPPTOZBRXZKS-UHFFFAOYSA-N
XLogP5.57
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]butyl]carbamic acid
CID 129052878
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052536
N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide
CID 163565145
N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide
CID 155486128
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
CID 59694122
4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-methyl-N'-phenylbenzohydrazide
CID 59849342
N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
CID 11634094
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
CID 59694175
3-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]piperidin-2-one;hydrobromide
CID 69328681
2-N-(1H-benzimidazol-2-ylmethyl)-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)benzene-1,2-diamine
CID 141182303
(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 59694180

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid?
The IUPAC name of 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid (CID 129052631) is 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid is CC(C)(C)C(CN(Cc1nc2ccccc2[nH]1)C(=O)O)c1nc(C(=O)NCC2CCCc3cccnc32)cs1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid?
The InChIKey is GMCPPTOZBRXZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-29(2,3)20(15-35(28(37)38)16-24-32-21-11-4-5-12-22(21)33-24)27-34-23(17-39-27)26(36)31-14-19-9-6-8-18-10-7-13-30-25(18)19/h4-5,7,10-13,17,19-20H,6,8-9,14-16H2,1-3H3,(H,31,36)(H,32,33)(H,37,38).
What are the key properties of 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid?
1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid has a molecular weight of 546.70 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid is sourced from PubChem (CID 129052631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).