(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide

C18H22ClN3O2S — CID 9382630

IUPAC(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H22ClN3O2S/c1-12(16(23)20-15-9-4-2-3-5-10-15)25-18-22-21-17(24-18)13-7-6-8-14(19)11-13/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUYFYVCCQUHMDNJ-LBPRGKRZSA-N
MW379.91 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide

(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide (PubChem CID 9382630) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
PubChem CID9382630
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H22ClN3O2S/c1-12(16(23)20-15-9-4-2-3-5-10-15)25-18-22-21-17(24-18)13-7-6-8-14(19)11-13/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUYFYVCCQUHMDNJ-LBPRGKRZSA-N
XLogP4.71
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cycloheptyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889642
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382662
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 17430485
(2R)-N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 40579060
(2S)-N-cyclopropyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7459294
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382607
(2R)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7534059
(2R)-N-(cyclopentylcarbamoyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889695
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7562787
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7661244
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide (CID 9382630) is (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide is C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is UYFYVCCQUHMDNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12(16(23)20-15-9-4-2-3-5-10-15)25-18-22-21-17(24-18)13-7-6-8-14(19)11-13/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide?
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 379.91 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 9382630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).