tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate

C28H32N6O3S — CID 129052536

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NC2CCCc3cccnc32)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N6O3S/c1-28(2,3)37-27(36)34(16-23-30-19-10-4-5-11-20(19)31-23)15-13-24-32-22(17-38-24)26(35)33-21-12-6-8-18-9-7-14-29-25(18)21/h4-5,7,9-11,14,17,21H,6,8,12-13,15-16H2,1-3H3,(H,30,31)(H,33,35)
InChIKeyGGZJXTYIPJGLOK-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052536) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052536
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NC2CCCc3cccnc32)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N6O3S/c1-28(2,3)37-27(36)34(16-23-30-19-10-4-5-11-20(19)31-23)15-13-24-32-22(17-38-24)26(35)33-21-12-6-8-18-9-7-14-29-25(18)21/h4-5,7,9-11,14,17,21H,6,8,12-13,15-16H2,1-3H3,(H,30,31)(H,33,35)
InChIKeyGGZJXTYIPJGLOK-UHFFFAOYSA-N
XLogP5.20
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052234
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129067286
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052237
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052215
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052609
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
2-(2-aminoethyl)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1,3-thiazole-4-carboxamide
CID 129052515
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide
CID 129067309
N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
CID 59694122
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
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)NC2CCCc3cccnc32)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is GGZJXTYIPJGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-28(2,3)37-27(36)34(16-23-30-19-10-4-5-11-20(19)31-23)15-13-24-32-22(17-38-24)26(35)33-21-12-6-8-18-9-7-14-29-25(18)21/h4-5,7,9-11,14,17,21H,6,8,12-13,15-16H2,1-3H3,(H,30,31)(H,33,35).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 532.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).