1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C26H27N5O3S — CID 76582843

IUPAC1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C26H27N5O3S/c32-23(28-20-12-13-20)19-10-8-18(9-11-19)21-16-35-25(29-21)30-24(33)22-7-4-14-31(22)26(34)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,16,20,22H,4,7,12-15H2,(H,27,34)(H,28,32)(H,29,30,33)
InChIKeyIKRHYKSIOMAXGH-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.01
Rot. Bonds7

About 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 76582843) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID76582843
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C26H27N5O3S/c32-23(28-20-12-13-20)19-10-8-18(9-11-19)21-16-35-25(29-21)30-24(33)22-7-4-14-31(22)26(34)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,16,20,22H,4,7,12-15H2,(H,27,34)(H,28,32)(H,29,30,33)
InChIKeyIKRHYKSIOMAXGH-UHFFFAOYSA-N
XLogP4.01
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
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-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-oxazolidine-3-carboxylate
CID 24956802
2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519325
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 76582843) is 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CCCN3C(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is IKRHYKSIOMAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c32-23(28-20-12-13-20)19-10-8-18(9-11-19)21-16-35-25(29-21)30-24(33)22-7-4-14-31(22)26(34)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,16,20,22H,4,7,12-15H2,(H,27,34)(H,28,32)(H,29,30,33).
What are the key properties of 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 76582843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).