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

C25H25N3O4S — CID 42423901

IUPAC(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H]2COCCO2)c2n1-c1ccccc1S[C@H](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)/t17-,23+/m1/s1
InChIKeyPCJLPONCNGGAOH-HXOBKFHXSA-N
MW463.56 g/mol
LogP3.08
Rot. Bonds4

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

(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 42423901) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID42423901
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H]2COCCO2)c2n1-c1ccccc1S[C@H](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)/t17-,23+/m1/s1
InChIKeyPCJLPONCNGGAOH-HXOBKFHXSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 42423901) is (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-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 (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-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)NC[C@@H]2COCCO2)c2n1-c1ccccc1S[C@H](c1ccccn1)C2.
What is the InChIKey of (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is PCJLPONCNGGAOH-HXOBKFHXSA-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)/t17-,23+/m1/s1.
What are the key properties of (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-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 (6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 42423901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).