N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

C31H31N5O2S — CID 162667926

IUPACN-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H31N5O2S/c1-2-21-9-5-6-12-25(21)30(37)33-16-8-7-13-26(36-31(38)28-19-32-20-39-28)29-34-18-27(35-29)24-15-14-22-10-3-4-11-23(22)17-24/h3-6,9-12,14-15,17-20,26H,2,7-8,13,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t26-/m0/s1
InChIKeyNRZRIZOHUBXWBE-SANMLTNESA-N
MW537.69 g/mol
LogP6.32
Rot. Bonds11

About N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162667926) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID162667926
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC NameN-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H31N5O2S/c1-2-21-9-5-6-12-25(21)30(37)33-16-8-7-13-26(36-31(38)28-19-32-20-39-28)29-34-18-27(35-29)24-15-14-22-10-3-4-11-23(22)17-24/h3-6,9-12,14-15,17-20,26H,2,7-8,13,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t26-/m0/s1
InChIKeyNRZRIZOHUBXWBE-SANMLTNESA-N
XLogP6.32
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CID 155289404
N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CID 155289405
N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192358
(S)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-(thiazole-5-carboxamido)heptanoic acid
CID 44574099
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 69382972
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71558638
6-(4-fluorophenyl)-N-methyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572035
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572257
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-[(1-propan-2-ylcyclopropyl)carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572373
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-(2-pyrimidin-2-ylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71573185
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162667926) is N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is CCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NRZRIZOHUBXWBE-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-2-21-9-5-6-12-25(21)30(37)33-16-8-7-13-26(36-31(38)28-19-32-20-39-28)29-34-18-27(35-29)24-15-14-22-10-3-4-11-23(22)17-24/h3-6,9-12,14-15,17-20,26H,2,7-8,13,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t26-/m0/s1.
What are the key properties of N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[(2-ethylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).