2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

C18H21N3O4S — CID 95551992

IUPAC2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)[C@H]2CCCN(c3nc(C(N)=O)cs3)C2)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-24-14-6-5-11(8-15(14)25-2)16(22)12-4-3-7-21(9-12)18-20-13(10-26-18)17(19)23/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,19,23)/t12-/m0/s1
InChIKeyHSTJTZSWLJNFRO-LBPRGKRZSA-N
MW375.45 g/mol
LogP2.36
Rot. Bonds6

About 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 95551992) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID95551992
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)[C@H]2CCCN(c3nc(C(N)=O)cs3)C2)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-24-14-6-5-11(8-15(14)25-2)16(22)12-4-3-7-21(9-12)18-20-13(10-26-18)17(19)23/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,19,23)/t12-/m0/s1
InChIKeyHSTJTZSWLJNFRO-LBPRGKRZSA-N
XLogP2.36
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide (CID 95551992) is 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)[C@H]2CCCN(c3nc(C(N)=O)cs3)C2)cc1OC.
What is the InChIKey of 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HSTJTZSWLJNFRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-24-14-6-5-11(8-15(14)25-2)16(22)12-4-3-7-21(9-12)18-20-13(10-26-18)17(19)23/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,19,23)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide?
2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95551992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).