N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C21H27ClN4O3S — CID 89134004

IUPACN-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CCCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C21H27ClN4O3S/c1-3-9-23-19(27)16-11-14(6-8-22)4-5-17(16)24-20(28)18-13-30-21(25-18)26-10-7-15(12-26)29-2/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyWUMBWCLWJFDSSQ-HNNXBMFYSA-N
MW450.99 g/mol
LogP3.54
Rot. Bonds9

About N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89134004) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID89134004
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC NameN-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CCCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C21H27ClN4O3S/c1-3-9-23-19(27)16-11-14(6-8-22)4-5-17(16)24-20(28)18-13-30-21(25-18)26-10-7-15(12-26)29-2/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyWUMBWCLWJFDSSQ-HNNXBMFYSA-N
XLogP3.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955441
N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527892
N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134020
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate
CID 70955477
N-[4-ethyl-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955440
N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955236
N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956759
N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956680
N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527797
N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70845966
2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 70955478

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 89134004) is N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(CCCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.
What is the InChIKey of N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WUMBWCLWJFDSSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-3-9-23-19(27)16-11-14(6-8-22)4-5-17(16)24-20(28)18-13-30-21(25-18)26-10-7-15(12-26)29-2/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).