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

C17H21N3O3S — CID 99621248

IUPACN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NC[C@@H](O)C1CCCCC1)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S/c21-14(11-4-2-1-3-5-11)10-18-15(22)12-6-8-13(9-7-12)16-19-20-17(24)23-16/h6-9,11,14,21H,1-5,10H2,(H,18,22)(H,20,24)/t14-/m1/s1
InChIKeyNCGGAACLUWRQRG-CQSZACIVSA-N
MW347.44 g/mol
LogP3.07
Rot. Bonds5

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

N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99621248) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99621248
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NC[C@@H](O)C1CCCCC1)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S/c21-14(11-4-2-1-3-5-11)10-18-15(22)12-6-8-13(9-7-12)16-19-20-17(24)23-16/h6-9,11,14,21H,1-5,10H2,(H,18,22)(H,20,24)/t14-/m1/s1
InChIKeyNCGGAACLUWRQRG-CQSZACIVSA-N
XLogP3.07
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621245
N-(2-cyclohexyl-2-hydroxyethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561389
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-phenylbenzamide
CID 95367502
N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
4-bromo-N-[(2R)-2-cyclohexyl-2-hydroxyethyl]benzamide
CID 95292167
N-(2-cyclopentyl-2-hydroxyethyl)-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 111426410
N-(2-cyclohexyl-2-hydroxyethyl)-4-thiophen-3-ylbenzamide
CID 91624535
N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99623534
N-(cyclopentylmethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99603815
N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99613769
N-[(1S)-1-[(2R)-oxolan-2-yl]propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99622851

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99621248) is N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(NC[C@@H](O)C1CCCCC1)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is NCGGAACLUWRQRG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-14(11-4-2-1-3-5-11)10-18-15(22)12-6-8-13(9-7-12)16-19-20-17(24)23-16/h6-9,11,14,21H,1-5,10H2,(H,18,22)(H,20,24)/t14-/m1/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 347.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99621248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).