N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

C15H18ClN3OS — CID 154910288

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCc1nc2ccccc2s1)C1C=CCN1
InChIInChI=1S/C15H17N3OS.ClH/c19-15(12-6-3-9-16-12)17-10-4-8-14-18-11-5-1-2-7-13(11)20-14;/h1-3,5-7,12,16H,4,8-10H2,(H,17,19);1H
InChIKeyWWOJHCSFKQGAOW-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.29
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 154910288) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID154910288
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCc1nc2ccccc2s1)C1C=CCN1
InChIInChI=1S/C15H17N3OS.ClH/c19-15(12-6-3-9-16-12)17-10-4-8-14-18-11-5-1-2-7-13(11)20-14;/h1-3,5-7,12,16H,4,8-10H2,(H,17,19);1H
InChIKeyWWOJHCSFKQGAOW-UHFFFAOYSA-N
XLogP2.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122570692
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(tetrazol-1-yl)pyrazolidine-4-carboxamide
CID 133268568
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
N-[2-(2H-triazol-4-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 131908976
(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97286304
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[3-(1,3-benzothiazol-2-yl)propyl]pyrazine-2-carboxamide
CID 46426584

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (CID 154910288) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NCCCc1nc2ccccc2s1)C1C=CCN1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is WWOJHCSFKQGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS.ClH/c19-15(12-6-3-9-16-12)17-10-4-8-14-18-11-5-1-2-7-13(11)20-14;/h1-3,5-7,12,16H,4,8-10H2,(H,17,19);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 323.85 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 154910288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).