(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C18H19N5O4S — CID 9344847

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19N5O4S/c1-12(15(24)20-18(11-19)8-3-2-4-9-18)28-17-22-21-16(27-17)13-6-5-7-14(10-13)23(25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyGMSQXOUQXFXKAM-LBPRGKRZSA-N
MW401.45 g/mol
LogP3.47
Rot. Bonds6

About (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9344847) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID9344847
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19N5O4S/c1-12(15(24)20-18(11-19)8-3-2-4-9-18)28-17-22-21-16(27-17)13-6-5-7-14(10-13)23(25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyGMSQXOUQXFXKAM-LBPRGKRZSA-N
XLogP3.47
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826546
N-(1-cyanocyclohexyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78650893
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9362265
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683520
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855642
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855641
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 9344847) is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GMSQXOUQXFXKAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-12(15(24)20-18(11-19)8-3-2-4-9-18)28-17-22-21-16(27-17)13-6-5-7-14(10-13)23(25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 401.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).