3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C23H18ClN3O3S2 — CID 45211819

IUPAC3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2
InChIInChI=1S/C23H18ClN3O3S2/c1-13-9-18(28)22(23(29)25-12-15-6-7-30-26-15)17-11-21(19-3-2-8-31-19)32-20-10-14(24)4-5-16(20)27(13)17/h2-10,21H,11-12H2,1H3,(H,25,29)
InChIKeyFOIVDOWJBFCFKK-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.17
Rot. Bonds4

About 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45211819) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45211819
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC Name3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2
InChIInChI=1S/C23H18ClN3O3S2/c1-13-9-18(28)22(23(29)25-12-15-6-7-30-26-15)17-11-21(19-3-2-8-31-19)32-20-10-14(24)4-5-16(20)27(13)17/h2-10,21H,11-12H2,1H3,(H,25,29)
InChIKeyFOIVDOWJBFCFKK-UHFFFAOYSA-N
XLogP5.17
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45211819) is 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2.
What is the InChIKey of 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is FOIVDOWJBFCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-13-9-18(28)22(23(29)25-12-15-6-7-30-26-15)17-11-21(19-3-2-8-31-19)32-20-10-14(24)4-5-16(20)27(13)17/h2-10,21H,11-12H2,1H3,(H,25,29).
What are the key properties of 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45211819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).