ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid

C26H26N4O6S — CID 90844499

IUPACethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
SMILESCCN(C(=O)O)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C26H26N4O6S/c1-2-28(25(33)34)22(31)19-10-12-20(13-11-19)30(24-27-14-16-37-24)23(32)21-9-6-15-29(21)26(35)36-17-18-7-4-3-5-8-18/h3-5,7-8,10-14,16,21H,2,6,9,15,17H2,1H3,(H,33,34)
InChIKeyWWHDWQWRUMCQKH-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.75
Rot. Bonds7

About ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid

ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid (PubChem CID 90844499) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
PubChem CID90844499
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Nameethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
SMILESCCN(C(=O)O)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C26H26N4O6S/c1-2-28(25(33)34)22(31)19-10-12-20(13-11-19)30(24-27-14-16-37-24)23(32)21-9-6-15-29(21)26(35)36-17-18-7-4-3-5-8-18/h3-5,7-8,10-14,16,21H,2,6,9,15,17H2,1H3,(H,33,34)
InChIKeyWWHDWQWRUMCQKH-UHFFFAOYSA-N
XLogP4.75
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577
benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91270592
benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91430237
pyridin-4-ylmethyl 2-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90717753
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90993617
tert-butyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123994950
benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid?
The IUPAC name of ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid (CID 90844499) is ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid.
What is the SMILES notation for ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid?
The canonical SMILES for ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid is CCN(C(=O)O)C(=O)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1.
What is the InChIKey of ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid?
The InChIKey is WWHDWQWRUMCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-2-28(25(33)34)22(31)19-10-12-20(13-11-19)30(24-27-14-16-37-24)23(32)21-9-6-15-29(21)26(35)36-17-18-7-4-3-5-8-18/h3-5,7-8,10-14,16,21H,2,6,9,15,17H2,1H3,(H,33,34).
What are the key properties of ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid?
ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid has a molecular weight of 522.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid is sourced from PubChem (CID 90844499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).