N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride

C15H21ClN4OS — CID 71782890

IUPACN-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1
InChIInChI=1S/C15H20N4OS.ClH/c20-15(12-5-6-13-14(11-12)18-21-17-13)16-7-1-2-8-19-9-3-4-10-19;/h5-6,11H,1-4,7-10H2,(H,16,20);1H
InChIKeyAJYSPGMPTWVGLI-UHFFFAOYSA-N
MW340.88 g/mol
LogP2.72
Rot. Bonds6

About N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride

N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride (PubChem CID 71782890) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride
PubChem CID71782890
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC NameN-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1
InChIInChI=1S/C15H20N4OS.ClH/c20-15(12-5-6-13-14(11-12)18-21-17-13)16-7-1-2-8-19-9-3-4-10-19;/h5-6,11H,1-4,7-10H2,(H,16,20);1H
InChIKeyAJYSPGMPTWVGLI-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122326419
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
N-(4-piperidin-1-ylbutyl)-4-pyrrol-1-ylbenzamide
CID 110440991
N-(3-piperidin-1-ylpropyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 22579615

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride (CID 71782890) is N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride is Cl.O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride?
The InChIKey is AJYSPGMPTWVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.ClH/c20-15(12-5-6-13-14(11-12)18-21-17-13)16-7-1-2-8-19-9-3-4-10-19;/h5-6,11H,1-4,7-10H2,(H,16,20);1H.
What are the key properties of N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride?
N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride has a molecular weight of 340.88 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 71782890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).