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

C27H31N5O2S — CID 46279651

IUPAC6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S/c1-19-18-20(2)29-26-24(19)32(16-17-35-26)27(34)30-22-12-10-21(11-13-22)25(33)28-14-7-15-31(3)23-8-5-4-6-9-23/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyFRSRNYJTVGSKIN-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.10
Rot. Bonds7

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

6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 46279651) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
PubChem CID46279651
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S/c1-19-18-20(2)29-26-24(19)32(16-17-35-26)27(34)30-22-12-10-21(11-13-22)25(33)28-14-7-15-31(3)23-8-5-4-6-9-23/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyFRSRNYJTVGSKIN-UHFFFAOYSA-N
XLogP5.10
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.10
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-[4-[3-(diethylamino)propylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921165
6,8-dimethyl-N-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921179
6,8-dimethyl-N-[3-(propylcarbamoyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 53050076
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
N-[4-[(3-fluorophenyl)carbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 46279635
N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 53050113
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-[3-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 53050060
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 46279651) is 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1.
What is the InChIKey of 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The InChIKey is FRSRNYJTVGSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-19-18-20(2)29-26-24(19)32(16-17-35-26)27(34)30-22-12-10-21(11-13-22)25(33)28-14-7-15-31(3)23-8-5-4-6-9-23/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,33)(H,30,34).
What are the key properties of 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 46279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).