N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide

C17H15N5O3S — CID 90506218

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)nc(Nc2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C17H15N5O3S/c1-9-5-10(2)19-16(18-9)22-17-21-12(7-26-17)15(23)20-11-3-4-13-14(6-11)25-8-24-13/h3-7H,8H2,1-2H3,(H,20,23)(H,18,19,21,22)
InChIKeyKBLHQHJJANBSBZ-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 90506218) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
PubChem CID90506218
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)nc(Nc2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C17H15N5O3S/c1-9-5-10(2)19-16(18-9)22-17-21-12(7-26-17)15(23)20-11-3-4-13-14(6-11)25-8-24-13/h3-7H,8H2,1-2H3,(H,20,23)(H,18,19,21,22)
InChIKeyKBLHQHJJANBSBZ-UHFFFAOYSA-N
XLogP3.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506182
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 90506222
N-(4-acetylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506196
2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(1H-indazol-6-yl)-1,3-thiazole-4-carboxamide
CID 90506306
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
N-[3-(difluoromethoxy)phenyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506292
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide (CID 90506218) is N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide is Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is KBLHQHJJANBSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-9-5-10(2)19-16(18-9)22-17-21-12(7-26-17)15(23)20-11-3-4-13-14(6-11)25-8-24-13/h3-7H,8H2,1-2H3,(H,20,23)(H,18,19,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 369.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90506218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).