N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H19N3O3S — CID 71782034

IUPACN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C18H19N3O3S/c1-18(23,10-12-3-6-14(24-2)7-4-12)11-19-17(22)13-5-8-15-16(9-13)21-25-20-15/h3-9,23H,10-11H2,1-2H3,(H,19,22)
InChIKeyVOXVTQRBCVVEDG-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.42
Rot. Bonds6

About N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71782034) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71782034
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C18H19N3O3S/c1-18(23,10-12-3-6-14(24-2)7-4-12)11-19-17(22)13-5-8-15-16(9-13)21-25-20-15/h3-9,23H,10-11H2,1-2H3,(H,19,22)
InChIKeyVOXVTQRBCVVEDG-UHFFFAOYSA-N
XLogP2.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1131190
N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 3163527
N-(2-phenoxyethyl)-2H-benzotriazole-5-carboxamide
CID 16312999
[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone
CID 16188721
N-(4-methoxyphenyl)-2,1,3-benzoselenadiazole-5-carboxamide
CID 145988814
N-[(R)-2-(m-fluorophenyl)-2-methoxyethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 97553395
2,1,3-Benzoselenadiazol-5-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 145992308
[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
CID 172635949
[4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
CID 172635950
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2738880
N-(3,4,5-trimethoxybenzyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 45504070
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 71782034) is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide is COc1ccc(CC(C)(O)CNC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is VOXVTQRBCVVEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-18(23,10-12-3-6-14(24-2)7-4-12)11-19-17(22)13-5-8-15-16(9-13)21-25-20-15/h3-9,23H,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71782034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).