N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide

C25H31N3O4S — CID 3814797

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O4S/c1-2-28(19-8-9-21-22(14-19)32-16-31-21)25(30)20-15-33-23(26-20)17-10-12-27(13-11-17)24(29)18-6-4-3-5-7-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3
InChIKeyPKHGIFUHGUBKBM-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide (PubChem CID 3814797) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide
PubChem CID3814797
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O4S/c1-2-28(19-8-9-21-22(14-19)32-16-31-21)25(30)20-15-33-23(26-20)17-10-12-27(13-11-17)24(29)18-6-4-3-5-7-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3
InChIKeyPKHGIFUHGUBKBM-UHFFFAOYSA-N
XLogP4.82
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide (CID 3814797) is N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide is CCN(C(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide?
The InChIKey is PKHGIFUHGUBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-28(19-8-9-21-22(14-19)32-16-31-21)25(30)20-15-33-23(26-20)17-10-12-27(13-11-17)24(29)18-6-4-3-5-7-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-ethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3814797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).