N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide

C16H16N4OS — CID 11855264

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccccn1
InChIInChI=1S/C16H16N4OS/c21-16(13-7-3-4-9-17-13)19-11-5-10-18-15-12-6-1-2-8-14(12)22-20-15/h1-4,6-9H,5,10-11H2,(H,18,20)(H,19,21)
InChIKeyZDDNBLIAMHFCNP-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.92
Rot. Bonds6

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide (PubChem CID 11855264) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
PubChem CID11855264
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccccn1
InChIInChI=1S/C16H16N4OS/c21-16(13-7-3-4-9-17-13)19-11-5-10-18-15-12-6-1-2-8-14(12)22-20-15/h1-4,6-9H,5,10-11H2,(H,18,20)(H,19,21)
InChIKeyZDDNBLIAMHFCNP-UHFFFAOYSA-N
XLogP2.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.92
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

N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-6-(2-pyridin-3-ylethylamino)pyridine-2-carboxamide
CID 58727179
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide
CID 57436459
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 11854994
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 57436494
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
CID 143285535
N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 58726811
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide (CID 11855264) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide is O=C(NCCCNc1nsc2ccccc12)c1ccccn1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide?
The InChIKey is ZDDNBLIAMHFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-16(13-7-3-4-9-17-13)19-11-5-10-18-15-12-6-1-2-8-14(12)22-20-15/h1-4,6-9H,5,10-11H2,(H,18,20)(H,19,21).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 11855264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).