(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H13BrN2O2S — CID 95986375

IUPAC(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2cccc(Br)c2)N1
InChIInChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyVMAJERDVFCRXCW-SNVBAGLBSA-N
MW329.22 g/mol
LogP2.01
Rot. Bonds2

About (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986375) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986375
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2cccc(Br)c2)N1
InChIInChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyVMAJERDVFCRXCW-SNVBAGLBSA-N
XLogP2.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986375) is (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@H](C(=O)Nc2cccc(Br)c2)N1.
What is the InChIKey of (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is VMAJERDVFCRXCW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).