5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine

C27H30FN5S — CID 90093917

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCCCN3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H30FN5S/c1-19-14-21(4-6-24(19)28)27-23(20-5-7-25-26(15-20)34-18-31-25)16-22(17-30-27)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-18,29H,3,8-13H2,1-2H3
InChIKeyATVKGIPYRLDGCH-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.52
Rot. Bonds7

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine (PubChem CID 90093917) has the molecular formula C27H30FN5S and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine
PubChem CID90093917
Molecular FormulaC27H30FN5S
Molecular Weight475.64 g/mol
Exact Mass475.22
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCCCN3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H30FN5S/c1-19-14-21(4-6-24(19)28)27-23(20-5-7-25-26(15-20)34-18-31-25)16-22(17-30-27)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-18,29H,3,8-13H2,1-2H3
InChIKeyATVKGIPYRLDGCH-UHFFFAOYSA-N
XLogP5.52
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine (CID 90093917) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine is Cc1cc(-c2ncc(NCCCN3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine?
The InChIKey is ATVKGIPYRLDGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5S/c1-19-14-21(4-6-24(19)28)27-23(20-5-7-25-26(15-20)34-18-31-25)16-22(17-30-27)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-18,29H,3,8-13H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine has a molecular weight of 475.64 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine is sourced from PubChem (CID 90093917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).