[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

C31H37N3O5S — CID 3797595

IUPAC[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCC(Cc5ccccc5)CC4)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C31H37N3O5S/c1-37-26-10-9-24(27(38-2)28(26)39-3)30(35)33-17-13-23(14-18-33)29-32-25(20-40-29)31(36)34-15-11-22(12-16-34)19-21-7-5-4-6-8-21/h4-10,20,22-23H,11-19H2,1-3H3
InChIKeyOAFLOXGGVOEWKE-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.28
Rot. Bonds8

About [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (PubChem CID 3797595) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
PubChem CID3797595
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCC(Cc5ccccc5)CC4)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C31H37N3O5S/c1-37-26-10-9-24(27(38-2)28(26)39-3)30(35)33-17-13-23(14-18-33)29-32-25(20-40-29)31(36)34-15-11-22(12-16-34)19-21-7-5-4-6-8-21/h4-10,20,22-23H,11-19H2,1-3H3
InChIKeyOAFLOXGGVOEWKE-UHFFFAOYSA-N
XLogP5.28
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3309766
N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210143
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3417898
N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3698210
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3539801
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3685476
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3705058
1-benzofuran-2-yl-[4-[4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3751575
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The IUPAC name of [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (CID 3797595) is [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCC(Cc5ccccc5)CC4)cs3)CC2)c(OC)c1OC.
What is the InChIKey of [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The InChIKey is OAFLOXGGVOEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-37-26-10-9-24(27(38-2)28(26)39-3)30(35)33-17-13-23(14-18-33)29-32-25(20-40-29)31(36)34-15-11-22(12-16-34)19-21-7-5-4-6-8-21/h4-10,20,22-23H,11-19H2,1-3H3.
What are the key properties of [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone has a molecular weight of 563.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is sourced from PubChem (CID 3797595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).