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

C16H19N3O3S — CID 99606006

IUPACN-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NC[C@@H]1CCCC[C@@H]1O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H19N3O3S/c20-13-4-2-1-3-12(13)9-17-14(21)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13,20H,1-4,9H2,(H,17,21)(H,19,23)/t12-,13-/m0/s1
InChIKeyZDDKYHHCLHAHPZ-STQMWFEESA-N
MW333.41 g/mol
LogP2.68
Rot. Bonds4

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

N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99606006) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99606006
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NC[C@@H]1CCCC[C@@H]1O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H19N3O3S/c20-13-4-2-1-3-12(13)9-17-14(21)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13,20H,1-4,9H2,(H,17,21)(H,19,23)/t12-,13-/m0/s1
InChIKeyZDDKYHHCLHAHPZ-STQMWFEESA-N
XLogP2.68
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.68
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-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621245
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-[(2-hydroxycyclopentyl)methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111540657
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-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99616016
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-[(2-hydroxycyclohexyl)methyl]-4-sulfanylbenzamide
CID 107031044
4-chloro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 13427946
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99606006) is N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(NC[C@@H]1CCCC[C@@H]1O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is ZDDKYHHCLHAHPZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-13-4-2-1-3-12(13)9-17-14(21)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13,20H,1-4,9H2,(H,17,21)(H,19,23)/t12-,13-/m0/s1.
What are the key properties of N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 333.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99606006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).