N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide

C15H16N4OS — CID 11855263

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCNc1nsc2ccccc12
InChIInChI=1S/C15H16N4OS/c1-19-10-4-6-12(19)15(20)17-9-8-16-14-11-5-2-3-7-13(11)21-18-14/h2-7,10H,8-9H2,1H3,(H,16,18)(H,17,20)
InChIKeyGEZJVVPHZYGQMV-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 11855263) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID11855263
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCCNc1nsc2ccccc12
InChIInChI=1S/C15H16N4OS/c1-19-10-4-6-12(19)15(20)17-9-8-16-14-11-5-2-3-7-13(11)21-18-14/h2-7,10H,8-9H2,1H3,(H,16,18)(H,17,20)
InChIKeyGEZJVVPHZYGQMV-UHFFFAOYSA-N
XLogP2.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
CID 143285435
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
ethane;1-methyl-N-propylpyrrole-2-carboxamide
CID 143101069
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide (CID 11855263) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NCCNc1nsc2ccccc12.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is GEZJVVPHZYGQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-19-10-4-6-12(19)15(20)17-9-8-16-14-11-5-2-3-7-13(11)21-18-14/h2-7,10H,8-9H2,1H3,(H,16,18)(H,17,20).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11855263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).