2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide

C17H17N5O3S2 — CID 84560461

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)s1
InChIInChI=1S/C17H17N5O3S2/c1-9(2)5-14-21-22-17(27-14)20-15(23)11-7-26-16(19-11)18-10-3-4-12-13(6-10)25-8-24-12/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19)(H,20,22,23)
InChIKeyUZNDAIARDAEHPB-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.92
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 84560461) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID84560461
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)s1
InChIInChI=1S/C17H17N5O3S2/c1-9(2)5-14-21-22-17(27-14)20-15(23)11-7-26-16(19-11)18-10-3-4-12-13(6-10)25-8-24-12/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19)(H,20,22,23)
InChIKeyUZNDAIARDAEHPB-UHFFFAOYSA-N
XLogP3.92
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506218
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 84556190
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609
2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84554999
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647747

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 84560461) is 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide is CC(C)Cc1nnc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UZNDAIARDAEHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-9(2)5-14-21-22-17(27-14)20-15(23)11-7-26-16(19-11)18-10-3-4-12-13(6-10)25-8-24-12/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19)(H,20,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84560461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).