N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide

C21H27FN4OS — CID 119032325

IUPACN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)N3CCCC(N4CCCC4)C3)s2)cc1F
InChIInChI=1S/C21H27FN4OS/c1-15-6-7-16(12-19(15)22)11-18-13-23-20(28-18)24-21(27)26-10-4-5-17(14-26)25-8-2-3-9-25/h6-7,12-13,17H,2-5,8-11,14H2,1H3,(H,23,24,27)
InChIKeyMJGPIVBLPPCOAW-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.27
Rot. Bonds4

About N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 119032325) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
PubChem CID119032325
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)N3CCCC(N4CCCC4)C3)s2)cc1F
InChIInChI=1S/C21H27FN4OS/c1-15-6-7-16(12-19(15)22)11-18-13-23-20(28-18)24-21(27)26-10-4-5-17(14-26)25-8-2-3-9-25/h6-7,12-13,17H,2-5,8-11,14H2,1H3,(H,23,24,27)
InChIKeyMJGPIVBLPPCOAW-UHFFFAOYSA-N
XLogP4.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-fluoro-2,3-dihydroindol-1-yl)-N-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657337
US10913733, Example 26
CID 129251519
US10913733, Example 27
CID 129251562
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 1332714
2-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]acetamide
CID 1594354
N-methyl-2-(4-methylphenyl)-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]ethanamine;trihydrobromide
CID 76316808
US10913733, Example 28
CID 129251407
US11370784, Example 68
CID 134418132
US10913733, Example 12
CID 129251553
N-[5-(4-ethylbenzyl)-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 4554526
N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 4566591
2-acetamido-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 53574808

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide?
The IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 119032325) is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide?
The canonical SMILES for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide is Cc1ccc(Cc2cnc(NC(=O)N3CCCC(N4CCCC4)C3)s2)cc1F.
What is the InChIKey of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide?
The InChIKey is MJGPIVBLPPCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-15-6-7-16(12-19(15)22)11-18-13-23-20(28-18)24-21(27)26-10-4-5-17(14-26)25-8-2-3-9-25/h6-7,12-13,17H,2-5,8-11,14H2,1H3,(H,23,24,27).
What are the key properties of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide?
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 119032325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).