N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide

C17H16N4O2S — CID 1258198

IUPACN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1
InChIInChI=1S/C17H16N4O2S/c1-2-4-15(22)21-17-20-13-7-6-12(9-14(13)24-17)19-16(23)11-5-3-8-18-10-11/h3,5-10H,2,4H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyFBCCMDBQMNQOBX-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.68
Rot. Bonds5

About N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide

N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide (PubChem CID 1258198) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
PubChem CID1258198
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1
InChIInChI=1S/C17H16N4O2S/c1-2-4-15(22)21-17-20-13-7-6-12(9-14(13)24-17)19-16(23)11-5-3-8-18-10-11/h3,5-10H,2,4H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyFBCCMDBQMNQOBX-UHFFFAOYSA-N
XLogP3.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide (CID 1258198) is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide is CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1.
What is the InChIKey of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?
The InChIKey is FBCCMDBQMNQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-4-15(22)21-17-20-13-7-6-12(9-14(13)24-17)19-16(23)11-5-3-8-18-10-11/h3,5-10H,2,4H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide?
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 1258198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).