N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

C21H21ClN4OS — CID 71886556

IUPACN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESCc1sc(CNC(=O)N2CCCC2c2ccncc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c1-14-20(16-4-6-17(22)7-5-16)25-19(28-14)13-24-21(27)26-12-2-3-18(26)15-8-10-23-11-9-15/h4-11,18H,2-3,12-13H2,1H3,(H,24,27)
InChIKeyXEAPCIMGCUTOLV-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.21
Rot. Bonds4

About N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (PubChem CID 71886556) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
PubChem CID71886556
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESCc1sc(CNC(=O)N2CCCC2c2ccncc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c1-14-20(16-4-6-17(22)7-5-16)25-19(28-14)13-24-21(27)26-12-2-3-18(26)15-8-10-23-11-9-15/h4-11,18H,2-3,12-13H2,1H3,(H,24,27)
InChIKeyXEAPCIMGCUTOLV-UHFFFAOYSA-N
XLogP5.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (CID 71886556) is N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is Cc1sc(CNC(=O)N2CCCC2c2ccncc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The InChIKey is XEAPCIMGCUTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-14-20(16-4-6-17(22)7-5-16)25-19(28-14)13-24-21(27)26-12-2-3-18(26)15-8-10-23-11-9-15/h4-11,18H,2-3,12-13H2,1H3,(H,24,27).
What are the key properties of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide has a molecular weight of 412.95 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71886556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).