N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C17H21N3O3S2 — CID 99620395

IUPACN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-2-25(22)14-6-4-3-5-13(14)18-15(21)11-7-9-12(10-8-11)16-19-20-17(24)23-16/h7-10,13-14H,2-6H2,1H3,(H,18,21)(H,20,24)/t13-,14-,25+/m0/s1
InChIKeyPDSACGQHCXUTRE-KXTXEXGHSA-N
MW379.51 g/mol
LogP3.21
Rot. Bonds5

About N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99620395) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99620395
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-2-25(22)14-6-4-3-5-13(14)18-15(21)11-7-9-12(10-8-11)16-19-20-17(24)23-16/h7-10,13-14H,2-6H2,1H3,(H,18,21)(H,20,24)/t13-,14-,25+/m0/s1
InChIKeyPDSACGQHCXUTRE-KXTXEXGHSA-N
XLogP3.21
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfinylcyclohexyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561380
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 96785208
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99623534
N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99613769
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
CID 100642338
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621248
N-(2-cyclohexyl-2-hydroxyethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561389
N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 124866470
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606686
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124731154

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99620395) is N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is PDSACGQHCXUTRE-KXTXEXGHSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-2-25(22)14-6-4-3-5-13(14)18-15(21)11-7-9-12(10-8-11)16-19-20-17(24)23-16/h7-10,13-14H,2-6H2,1H3,(H,18,21)(H,20,24)/t13-,14-,25+/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 379.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99620395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).