(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide

C17H22N4O2S — CID 99828631

IUPAC(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H22N4O2S/c1-13-8-11-24-12-10-21(13)17(22)18-9-7-15-19-20-16(23-15)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyBCIPZEUDPDIWFQ-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.82
Rot. Bonds4

About (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99828631) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide
PubChem CID99828631
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H22N4O2S/c1-13-8-11-24-12-10-21(13)17(22)18-9-7-15-19-20-16(23-15)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyBCIPZEUDPDIWFQ-ZDUSSCGKSA-N
XLogP2.82
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

N-Cyclohexyl-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 648780
N-Cyclopentyl-2-(5-m-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 861643
N-Cyclopropyl-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 1433144
N-cyclopropyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2595598
N-cyclopropyl-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7801686
N-cyclohexyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]acetamide
CID 697199
N-(cyclohexylmethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4428778
N-Cyclopentyl-2-[5-(3-fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 859877
N-Cyclopentyl-2-[5-(4-fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 859923
N-cyclopentyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 861616
N-Cyclopentyl-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 861662
N-Cyclohexyl-2-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamide
CID 865316

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide (CID 99828631) is (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)NCCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is BCIPZEUDPDIWFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-8-11-24-12-10-21(13)17(22)18-9-7-15-19-20-16(23-15)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99828631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).