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

C18H23N3O3S — CID 102561395

IUPACN-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NCCCC1CCCCC1O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C18H23N3O3S/c22-15-6-2-1-4-12(15)5-3-11-19-16(23)13-7-9-14(10-8-13)17-20-21-18(25)24-17/h7-10,12,15,22H,1-6,11H2,(H,19,23)(H,21,25)
InChIKeyALSHLWBIAZONKX-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.46
Rot. Bonds6

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

N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 102561395) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID102561395
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(NCCCC1CCCCC1O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C18H23N3O3S/c22-15-6-2-1-4-12(15)5-3-11-19-16(23)13-7-9-14(10-8-13)17-20-21-18(25)24-17/h7-10,12,15,22H,1-6,11H2,(H,19,23)(H,21,25)
InChIKeyALSHLWBIAZONKX-UHFFFAOYSA-N
XLogP3.46
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
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-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99616016
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
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
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-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99623534
N-cyclopentyl-N-methoxy-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99624411
N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561402

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 102561395) is N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(NCCCC1CCCCC1O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is ALSHLWBIAZONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-15-6-2-1-4-12(15)5-3-11-19-16(23)13-7-9-14(10-8-13)17-20-21-18(25)24-17/h7-10,12,15,22H,1-6,11H2,(H,19,23)(H,21,25).
What are the key properties of N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 361.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 102561395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).