(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H26N4OS2 — CID 7754265

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4OS2/c1-14-8-10-17(11-9-14)22-19-23-24-20(27-19)26-15(2)18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyYVKPHXHMDDYYHU-HNNXBMFYSA-N
MW402.59 g/mol
LogP5.08
Rot. Bonds8

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7754265) has the molecular formula C20H26N4OS2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7754265
Molecular FormulaC20H26N4OS2
Molecular Weight402.59 g/mol
Exact Mass402.15
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4OS2/c1-14-8-10-17(11-9-14)22-19-23-24-20(27-19)26-15(2)18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyYVKPHXHMDDYYHU-HNNXBMFYSA-N
XLogP5.08
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2105401
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2581525
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221273
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7247470
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11921163
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55417120
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7754265) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)s2)cc1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is YVKPHXHMDDYYHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4OS2/c1-14-8-10-17(11-9-14)22-19-23-24-20(27-19)26-15(2)18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 402.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).