2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide

C20H22N6OS — CID 134422564

IUPAC2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide
SMILESCNCCCC(C)NC(=O)c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C20H22N6OS/c1-13(4-3-8-22-2)24-19(27)15-7-9-23-18(11-15)26-20-25-16-6-5-14(12-21)10-17(16)28-20/h5-7,9-11,13,22H,3-4,8H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyIBOTUICEDQPCDX-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.42
Rot. Bonds8

About 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide

2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide (PubChem CID 134422564) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide
PubChem CID134422564
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide
SMILESCNCCCC(C)NC(=O)c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1
InChIInChI=1S/C20H22N6OS/c1-13(4-3-8-22-2)24-19(27)15-7-9-23-18(11-15)26-20-25-16-6-5-14(12-21)10-17(16)28-20/h5-7,9-11,13,22H,3-4,8H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyIBOTUICEDQPCDX-UHFFFAOYSA-N
XLogP3.42
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide (CID 134422564) is 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide is CNCCCC(C)NC(=O)c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1.
What is the InChIKey of 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide?
The InChIKey is IBOTUICEDQPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13(4-3-8-22-2)24-19(27)15-7-9-23-18(11-15)26-20-25-16-6-5-14(12-21)10-17(16)28-20/h5-7,9-11,13,22H,3-4,8H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide?
2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).