N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide

C15H16N4O2S — CID 99997411

IUPACN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C15H16N4O2S/c1-19-8-2-3-13(19)14(20)6-7-16-15(21)10-4-5-11-12(9-10)18-22-17-11/h2-5,8-9,14,20H,6-7H2,1H3,(H,16,21)/t14-/m0/s1
InChIKeySYRXZGQMWGBJOZ-AWEZNQCLSA-N
MW316.39 g/mol
LogP1.88
Rot. Bonds5

About N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 99997411) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID99997411
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C15H16N4O2S/c1-19-8-2-3-13(19)14(20)6-7-16-15(21)10-4-5-11-12(9-10)18-22-17-11/h2-5,8-9,14,20H,6-7H2,1H3,(H,16,21)/t14-/m0/s1
InChIKeySYRXZGQMWGBJOZ-AWEZNQCLSA-N
XLogP1.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzamide
CID 86266713
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-3-carboxamide
CID 99997263
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71788669
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzamide
CID 90496187
N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride
CID 71782890
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
CID 95982482
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 52992616
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
2-(2-fluorophenoxy)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]acetamide
CID 86266717
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 99997989

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 99997411) is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide is Cn1cccc1[C@@H](O)CCNC(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is SYRXZGQMWGBJOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-19-8-2-3-13(19)14(20)6-7-16-15(21)10-4-5-11-12(9-10)18-22-17-11/h2-5,8-9,14,20H,6-7H2,1H3,(H,16,21)/t14-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 99997411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).