N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

C29H27FN6O2S — CID 162651646

IUPACN-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESNc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H27FN6O2S/c30-21-8-5-9-22(31)26(21)29(38)33-13-4-3-10-23(36-28(37)25-16-32-17-39-25)27-34-15-24(35-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-9,11-12,14-17,23H,3-4,10,13,31H2,(H,33,38)(H,34,35)(H,36,37)/t23-/m0/s1
InChIKeyZCJZGAMBGOPNSV-QHCPKHFHSA-N
MW542.64 g/mol
LogP5.48
Rot. Bonds10

About N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162651646) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID162651646
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC NameN-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESNc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H27FN6O2S/c30-21-8-5-9-22(31)26(21)29(38)33-13-4-3-10-23(36-28(37)25-16-32-17-39-25)27-34-15-24(35-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-9,11-12,14-17,23H,3-4,10,13,31H2,(H,33,38)(H,34,35)(H,36,37)/t23-/m0/s1
InChIKeyZCJZGAMBGOPNSV-QHCPKHFHSA-N
XLogP5.48
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 71455173
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-[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-(2-pyrimidin-2-ylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71573185
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221752

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162651646) is N-[(1S)-5-[(2-amino-6-fluorobenzoyl)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-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is Nc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZCJZGAMBGOPNSV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c30-21-8-5-9-22(31)26(21)29(38)33-13-4-3-10-23(36-28(37)25-16-32-17-39-25)27-34-15-24(35-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-9,11-12,14-17,23H,3-4,10,13,31H2,(H,33,38)(H,34,35)(H,36,37)/t23-/m0/s1.
What are the key properties of N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[(2-amino-6-fluorobenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162651646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).