benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

C26H24N4O5S — CID 91584905

IUPACbenzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(N(C(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)c2nccs2)cc1)C1CC1
InChIInChI=1S/C26H24N4O5S/c31-22-13-12-21(30(22)26(34)35-16-17-4-2-1-3-5-17)24(33)29(25-27-14-15-36-25)20-10-8-19(9-11-20)28-23(32)18-6-7-18/h1-5,8-11,14-15,18,21H,6-7,12-13,16H2,(H,28,32)
InChIKeyQVOZSZOOBCYPDX-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.48
Rot. Bonds7

About benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 91584905) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID91584905
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Namebenzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(N(C(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)c2nccs2)cc1)C1CC1
InChIInChI=1S/C26H24N4O5S/c31-22-13-12-21(30(22)26(34)35-16-17-4-2-1-3-5-17)24(33)29(25-27-14-15-36-25)20-10-8-19(9-11-20)28-23(32)18-6-7-18/h1-5,8-11,14-15,18,21H,6-7,12-13,16H2,(H,28,32)
InChIKeyQVOZSZOOBCYPDX-UHFFFAOYSA-N
XLogP4.48
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91270592
benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91430237
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
CID 90844499
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 91577002
benzyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3704549
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate (CID 91584905) is benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate is O=C(Nc1ccc(N(C(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)c2nccs2)cc1)C1CC1.
What is the InChIKey of benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is QVOZSZOOBCYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c31-22-13-12-21(30(22)26(34)35-16-17-4-2-1-3-5-17)24(33)29(25-27-14-15-36-25)20-10-8-19(9-11-20)28-23(32)18-6-7-18/h1-5,8-11,14-15,18,21H,6-7,12-13,16H2,(H,28,32).
What are the key properties of benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate?
benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 91584905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).