N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C23H24N4O3S — CID 117084817

IUPACN-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NC2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H24N4O3S/c28-22(25-18-6-7-19-20(12-18)30-15-29-19)21-13-24-23(31-21)26-17-8-10-27(11-9-17)14-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11,14-15H2,(H,24,26)(H,25,28)
InChIKeyRXTSOGPPMFCJJB-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.20
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 117084817) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide
PubChem CID117084817
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NC2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H24N4O3S/c28-22(25-18-6-7-19-20(12-18)30-15-29-19)21-13-24-23(31-21)26-17-8-10-27(11-9-17)14-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11,14-15H2,(H,24,26)(H,25,28)
InChIKeyRXTSOGPPMFCJJB-UHFFFAOYSA-N
XLogP4.20
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 117084817) is N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(NC2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is RXTSOGPPMFCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22(25-18-6-7-19-20(12-18)30-15-29-19)21-13-24-23(31-21)26-17-8-10-27(11-9-17)14-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11,14-15H2,(H,24,26)(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117084817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).