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

C18H19BrN4O2S — CID 40855641

IUPAC(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19BrN4O2S/c1-12(15(24)21-18(11-20)9-5-2-6-10-18)26-17-23-22-16(25-17)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyRKRAADSUKJFYLQ-LBPRGKRZSA-N
MW435.35 g/mol
LogP4.32
Rot. Bonds5

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

(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 40855641) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID40855641
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19BrN4O2S/c1-12(15(24)21-18(11-20)9-5-2-6-10-18)26-17-23-22-16(25-17)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyRKRAADSUKJFYLQ-LBPRGKRZSA-N
XLogP4.32
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855642
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826546
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7500463
N-(1-cyanocyclohexyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78650893
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683520
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9362265
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344847
(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8736641
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 40919682
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889714
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 40855641) is (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is RKRAADSUKJFYLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-12(15(24)21-18(11-20)9-5-2-6-10-18)26-17-23-22-16(25-17)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 435.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 40855641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).