N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C20H23N3O2S — CID 70754131

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-12-3-5-14(6-4-12)16-9-23(20(25)18-11-26-13(2)21-18)10-17(16)22-19(24)15-7-8-15/h3-6,11,15-17H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyXNNWYGWLDVLLCK-DLBZAZTESA-N
MW369.49 g/mol
LogP2.89
Rot. Bonds4

About N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 70754131) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID70754131
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-12-3-5-14(6-4-12)16-9-23(20(25)18-11-26-13(2)21-18)10-17(16)22-19(24)15-7-8-15/h3-6,11,15-17H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyXNNWYGWLDVLLCK-DLBZAZTESA-N
XLogP2.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 70754131) is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is XNNWYGWLDVLLCK-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-3-5-14(6-4-12)16-9-23(20(25)18-11-26-13(2)21-18)10-17(16)22-19(24)15-7-8-15/h3-6,11,15-17H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 369.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 70754131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).