(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H12Cl2N2O2S — CID 162643926

IUPAC(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)N1
InChIInChI=1S/C12H12Cl2N2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyNQANKUJRJAGAPT-JTQLQIEISA-N
MW319.21 g/mol
LogP2.55
Rot. Bonds2

About (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162643926) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162643926
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)N1
InChIInChI=1S/C12H12Cl2N2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyNQANKUJRJAGAPT-JTQLQIEISA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dichlorophenyl)carbamoylamino]-N-propan-2-ylacetamide
CID 47133353
N-(3,5-Dichlorophenyl)-2-[[[(1-methylethyl)amino]carbonyl]amino]acetamide
CID 113001370
N-(3,5-dichlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2978829
2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
N-(3,5-dichlorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 4596210
(3S)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162645569
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162656140
(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162659228
(3R)-N-(3-chloro-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162660686
2-[[2-(3,5-dichloroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4965446
N-(3-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 666338
N-(3,5-dichlorophenyl)-2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]propanamide
CID 4236193

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162643926) is (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)N1.
What is the InChIKey of (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is NQANKUJRJAGAPT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 319.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162643926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).