N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C25H25N3O4S — CID 45252635

IUPACN-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCC2COCCO2)c2n1-c1ccccc1SC(c1ccccn1)C2
InChIInChI=1S/C25H25N3O4S/c1-16-12-21(29)24(25(30)27-14-17-15-31-10-11-32-17)20-13-23(18-6-4-5-9-26-18)33-22-8-3-2-7-19(22)28(16)20/h2-9,12,17,23H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyPCJLPONCNGGAOH-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.08
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45252635) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45252635
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCC2COCCO2)c2n1-c1ccccc1SC(c1ccccn1)C2
InChIInChI=1S/C25H25N3O4S/c1-16-12-21(29)24(25(30)27-14-17-15-31-10-11-32-17)20-13-23(18-6-4-5-9-26-18)33-22-8-3-2-7-19(22)28(16)20/h2-9,12,17,23H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyPCJLPONCNGGAOH-UHFFFAOYSA-N
XLogP3.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45252635) is N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cc(=O)c(C(=O)NCC2COCCO2)c2n1-c1ccccc1SC(c1ccccn1)C2.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is PCJLPONCNGGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16-12-21(29)24(25(30)27-14-17-15-31-10-11-32-17)20-13-23(18-6-4-5-9-26-18)33-22-8-3-2-7-19(22)28(16)20/h2-9,12,17,23H,10-11,13-15H2,1H3,(H,27,30).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45252635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).