N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C31H37ClN4O3S — CID 3858098

IUPACN-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)CC1
InChIInChI=1S/C31H37ClN4O3S/c1-31(2,39-27-11-7-6-10-25(27)32)30(38)36-18-12-23(13-19-36)29-34-26(21-40-29)28(37)33-24-14-16-35(17-15-24)20-22-8-4-3-5-9-22/h3-11,21,23-24H,12-20H2,1-2H3,(H,33,37)
InChIKeyHVQDQWNVVHEFAW-UHFFFAOYSA-N
MW581.18 g/mol
LogP5.75
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3858098) has the molecular formula C31H37ClN4O3S and a molecular weight of 581.18 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3858098
Molecular FormulaC31H37ClN4O3S
Molecular Weight581.18 g/mol
Exact Mass580.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)CC1
InChIInChI=1S/C31H37ClN4O3S/c1-31(2,39-27-11-7-6-10-25(27)32)30(38)36-18-12-23(13-19-36)29-34-26(21-40-29)28(37)33-24-14-16-35(17-15-24)20-22-8-4-3-5-9-22/h3-11,21,23-24H,12-20H2,1-2H3,(H,33,37)
InChIKeyHVQDQWNVVHEFAW-UHFFFAOYSA-N
XLogP5.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.18
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2,3-dihydro-1H-inden-1-yl)-1,3-thiazole-4-carboxamide
CID 4983271
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3669987
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
CID 3857260
tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3475463
1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3870023
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3779468
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3866214
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3699445
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
2-[1-[(2R)-2-hydroxy-2-methyl-3-phenylpropanoyl]piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 142983094
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4982776

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3858098) is N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HVQDQWNVVHEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3S/c1-31(2,39-27-11-7-6-10-25(27)32)30(38)36-18-12-23(13-19-36)29-34-26(21-40-29)28(37)33-24-14-16-35(17-15-24)20-22-8-4-3-5-9-22/h3-11,21,23-24H,12-20H2,1-2H3,(H,33,37).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 581.18 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3858098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).