N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide

C26H38N4O3S — CID 20943077

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)CC1
InChIInChI=1S/C26H38N4O3S/c1-5-29-14-6-7-23(29)17-27-26(31)22-12-15-30(16-13-22)25-19(4)24(34(32,33)28-25)21-10-8-20(9-11-21)18(2)3/h8-11,18,22-23H,5-7,12-17H2,1-4H3,(H,27,31)
InChIKeyJWBLVHYLRGETJF-UHFFFAOYSA-N
MW486.68 g/mol
LogP3.60
Rot. Bonds6

About N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide (PubChem CID 20943077) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide
PubChem CID20943077
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)CC1
InChIInChI=1S/C26H38N4O3S/c1-5-29-14-6-7-23(29)17-27-26(31)22-12-15-30(16-13-22)25-19(4)24(34(32,33)28-25)21-10-8-20(9-11-21)18(2)3/h8-11,18,22-23H,5-7,12-17H2,1-4H3,(H,27,31)
InChIKeyJWBLVHYLRGETJF-UHFFFAOYSA-N
XLogP3.60
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 20943098
1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20943072
[1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20943094
1-[5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46338206
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 40900290
1-[5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92749350
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 95114393
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 46959605
1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidine-4-carboxamide
CID 22512595
5-(4-chlorophenyl)-4-methyl-3-pyrrolidin-1-yl-1,2-thiazole 1,1-dioxide
CID 22512110
1-[1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-propan-2-ylurea
CID 53187057
1-butan-2-yl-3-[1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
CID 53187039

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide (CID 20943077) is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide is CCN1CCCC1CNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)CC1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide?
The InChIKey is JWBLVHYLRGETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-5-29-14-6-7-23(29)17-27-26(31)22-12-15-30(16-13-22)25-19(4)24(34(32,33)28-25)21-10-8-20(9-11-21)18(2)3/h8-11,18,22-23H,5-7,12-17H2,1-4H3,(H,27,31).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20943077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).