(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

C27H28N4O3S — CID 59140919

IUPAC(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)CCc3ccccc3)n2)cc1
InChIInChI=1S/C27H28N4O3S/c32-24(15-8-18-5-2-1-3-6-18)31-16-4-7-23(31)26(34)30-27-29-22(17-35-27)19-9-11-20(12-10-19)25(33)28-21-13-14-21/h1-3,5-6,9-12,17,21,23H,4,7-8,13-16H2,(H,28,33)(H,29,30,34)/t23-/m0/s1
InChIKeyIMYLQBUFYDTSBY-QHCPKHFHSA-N
MW488.61 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 59140919) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID59140919
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)CCc3ccccc3)n2)cc1
InChIInChI=1S/C27H28N4O3S/c32-24(15-8-18-5-2-1-3-6-18)31-16-4-7-23(31)26(34)30-27-29-22(17-35-27)19-9-11-20(12-10-19)25(33)28-21-13-14-21/h1-3,5-6,9-12,17,21,23H,4,7-8,13-16H2,(H,28,33)(H,29,30,34)/t23-/m0/s1
InChIKeyIMYLQBUFYDTSBY-QHCPKHFHSA-N
XLogP4.26
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 89352617
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519325
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide (CID 59140919) is (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)CCc3ccccc3)n2)cc1.
What is the InChIKey of (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is IMYLQBUFYDTSBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O3S/c32-24(15-8-18-5-2-1-3-6-18)31-16-4-7-23(31)26(34)30-27-29-22(17-35-27)19-9-11-20(12-10-19)25(33)28-21-13-14-21/h1-3,5-6,9-12,17,21,23H,4,7-8,13-16H2,(H,28,33)(H,29,30,34)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59140919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).