N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C24H25N3O2S — CID 45233564

IUPACN,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1SC(c1cccnc1)C2
InChIInChI=1S/C24H25N3O2S/c1-4-26(5-2)24(29)23-19-14-22(17-9-8-12-25-15-17)30-21-11-7-6-10-18(21)27(19)16(3)13-20(23)28/h6-13,15,22H,4-5,14H2,1-3H3
InChIKeyRFBCHCKIIKFHRC-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.41
Rot. Bonds4

About N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45233564) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45233564
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1SC(c1cccnc1)C2
InChIInChI=1S/C24H25N3O2S/c1-4-26(5-2)24(29)23-19-14-22(17-9-8-12-25-15-17)30-21-11-7-6-10-18(21)27(19)16(3)13-20(23)28/h6-13,15,22H,4-5,14H2,1-3H3
InChIKeyRFBCHCKIIKFHRC-UHFFFAOYSA-N
XLogP4.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45233564) is N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is CCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1SC(c1cccnc1)C2.
What is the InChIKey of N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is RFBCHCKIIKFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-4-26(5-2)24(29)23-19-14-22(17-9-8-12-25-15-17)30-21-11-7-6-10-18(21)27(19)16(3)13-20(23)28/h6-13,15,22H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-methyl-9-oxo-6-pyridin-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45233564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).