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

C15H16N4O3S — CID 99613769

IUPACN-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(N[C@@H]1CCCCNC1=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C15H16N4O3S/c20-12(17-11-3-1-2-8-16-13(11)21)9-4-6-10(7-5-9)14-18-19-15(23)22-14/h4-7,11H,1-3,8H2,(H,16,21)(H,17,20)(H,19,23)/t11-/m1/s1
InChIKeyPGSCPQUYSWHUBU-LLVKDONJSA-N
MW332.39 g/mol
LogP1.80
Rot. Bonds3

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

N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99613769) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99613769
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC NameN-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESO=C(N[C@@H]1CCCCNC1=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C15H16N4O3S/c20-12(17-11-3-1-2-8-16-13(11)21)9-4-6-10(7-5-9)14-18-19-15(23)22-14/h4-7,11H,1-3,8H2,(H,16,21)(H,17,20)(H,19,23)/t11-/m1/s1
InChIKeyPGSCPQUYSWHUBU-LLVKDONJSA-N
XLogP1.80
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.80
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

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-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
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
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
N-(2-oxoazepan-3-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55809279
N-[(3S)-2-oxoazepan-3-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 97198109
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99613769) is N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is O=C(N[C@@H]1CCCCNC1=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is PGSCPQUYSWHUBU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-12(17-11-3-1-2-8-16-13(11)21)9-4-6-10(7-5-9)14-18-19-15(23)22-14/h4-7,11H,1-3,8H2,(H,16,21)(H,17,20)(H,19,23)/t11-/m1/s1.
What are the key properties of N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 332.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99613769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).