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

C30H30N6O2S — CID 162647432

IUPACN-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCNc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H30N6O2S/c1-31-24-11-5-4-10-23(24)29(37)33-15-7-6-12-25(36-30(38)27-18-32-19-39-27)28-34-17-26(35-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-11,13-14,16-19,25,31H,6-7,12,15H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1
InChIKeyDMLMKQIHOFYZPV-VWLOTQADSA-N
MW538.68 g/mol
LogP5.80
Rot. Bonds11

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

N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162647432) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID162647432
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC NameN-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCNc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H30N6O2S/c1-31-24-11-5-4-10-23(24)29(37)33-15-7-6-12-25(36-30(38)27-18-32-19-39-27)28-34-17-26(35-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-11,13-14,16-19,25,31H,6-7,12,15H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1
InChIKeyDMLMKQIHOFYZPV-VWLOTQADSA-N
XLogP5.80
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221756
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221848

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162647432) is N-[(1S)-5-[[2-(methylamino)benzoyl]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-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DMLMKQIHOFYZPV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-31-24-11-5-4-10-23(24)29(37)33-15-7-6-12-25(36-30(38)27-18-32-19-39-27)28-34-17-26(35-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-11,13-14,16-19,25,31H,6-7,12,15H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1.
What are the key properties of N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162647432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).