3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide

C14H16Cl2N2O2S — CID 86846006

IUPAC3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2S/c15-11-3-2-10(8-12(11)16)14(20)17-9-13(19)18-4-1-6-21-7-5-18/h2-3,8H,1,4-7,9H2,(H,17,20)
InChIKeyOKYRGCFBGMMZPE-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.69
Rot. Bonds3

About 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide

3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide (PubChem CID 86846006) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide
PubChem CID86846006
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2S/c15-11-3-2-10(8-12(11)16)14(20)17-9-13(19)18-4-1-6-21-7-5-18/h2-3,8H,1,4-7,9H2,(H,17,20)
InChIKeyOKYRGCFBGMMZPE-UHFFFAOYSA-N
XLogP2.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 119373866
3-amino-4-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112687673
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106255
3,4-dichloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 78803732
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
3,4-dichloro-N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 119622615
5,6-dichloro-N-(2-oxo-2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 115618777
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119484282
N-[2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 34432708
6-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 46525121
3-bromo-4-chloro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 107990145
3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 103805894

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide (CID 86846006) is 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide is O=C(NCC(=O)N1CCCSCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide?
The InChIKey is OKYRGCFBGMMZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c15-11-3-2-10(8-12(11)16)14(20)17-9-13(19)18-4-1-6-21-7-5-18/h2-3,8H,1,4-7,9H2,(H,17,20).
What are the key properties of 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide?
3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide has a molecular weight of 347.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide is sourced from PubChem (CID 86846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).