benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C25H25N5O4S — CID 90993617

IUPACbenzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)nc1
InChIInChI=1S/C25H25N5O4S/c31-22(28-19-9-10-19)18-8-11-21(27-15-18)30(24-26-12-14-35-24)23(32)20-7-4-13-29(20)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8,11-12,14-15,19-20H,4,7,9-10,13,16H2,(H,28,31)
InChIKeyDJKCIFWBUAMSEA-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.90
Rot. Bonds7

About benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90993617) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90993617
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Namebenzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)nc1
InChIInChI=1S/C25H25N5O4S/c31-22(28-19-9-10-19)18-8-11-21(27-15-18)30(24-26-12-14-35-24)23(32)20-7-4-13-29(20)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8,11-12,14-15,19-20H,4,7,9-10,13,16H2,(H,28,31)
InChIKeyDJKCIFWBUAMSEA-UHFFFAOYSA-N
XLogP3.90
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-4-ylmethyl 2-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90717753
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
benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate
CID 91099695
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 90993617) is benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(NC1CC1)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)nc1.
What is the InChIKey of benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DJKCIFWBUAMSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c31-22(28-19-9-10-19)18-8-11-21(27-15-18)30(24-26-12-14-35-24)23(32)20-7-4-13-29(20)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8,11-12,14-15,19-20H,4,7,9-10,13,16H2,(H,28,31).
What are the key properties of benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90993617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).