N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

C22H18ClN3O2S — CID 46340998

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-9-7-15(8-10-16)11-13-24-20(27)14-26-18-5-1-2-6-19(18)29-21-17(22(26)28)4-3-12-25-21/h1-10,12H,11,13-14H2,(H,24,27)
InChIKeyHEBDWSMXSHZKSM-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.21
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (PubChem CID 46340998) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
PubChem CID46340998
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-9-7-15(8-10-16)11-13-24-20(27)14-26-18-5-1-2-6-19(18)29-21-17(22(26)28)4-3-12-25-21/h1-10,12H,11,13-14H2,(H,24,27)
InChIKeyHEBDWSMXSHZKSM-UHFFFAOYSA-N
XLogP4.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 113201488
6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341136

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (CID 46340998) is N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is O=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The InChIKey is HEBDWSMXSHZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c23-16-9-7-15(8-10-16)11-13-24-20(27)14-26-18-5-1-2-6-19(18)29-21-17(22(26)28)4-3-12-25-21/h1-10,12H,11,13-14H2,(H,24,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is sourced from PubChem (CID 46340998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).