6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

C25H34N6O2S — CID 53050110

IUPAC6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCCN2CCN(C)CC2)c1
InChIInChI=1S/C25H34N6O2S/c1-18-16-19(2)27-24-22(18)31(14-15-34-24)25(33)28-21-7-4-6-20(17-21)23(32)26-8-5-9-30-12-10-29(3)11-13-30/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,26,32)(H,28,33)
InChIKeyADDSTOPNJDEWCL-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.21
Rot. Bonds6

About 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 53050110) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
PubChem CID53050110
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCCN2CCN(C)CC2)c1
InChIInChI=1S/C25H34N6O2S/c1-18-16-19(2)27-24-22(18)31(14-15-34-24)25(33)28-21-7-4-6-20(17-21)23(32)26-8-5-9-30-12-10-29(3)11-13-30/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,26,32)(H,28,33)
InChIKeyADDSTOPNJDEWCL-UHFFFAOYSA-N
XLogP3.21
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.21
H-Bond Donors ≤ 52
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 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 53050110) is 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCCN2CCN(C)CC2)c1.
What is the InChIKey of 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The InChIKey is ADDSTOPNJDEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-18-16-19(2)27-24-22(18)31(14-15-34-24)25(33)28-21-7-4-6-20(17-21)23(32)26-8-5-9-30-12-10-29(3)11-13-30/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,26,32)(H,28,33).
What are the key properties of 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 53050110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).