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

C20H26N4O2S2 — CID 7863608

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4O2S2/c1-14(18(25)21-13-12-15-6-4-3-5-7-15)27-20-24-23-19(28-20)22-16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyLABDCSPZVKNEGW-AWEZNQCLSA-N
MW418.59 g/mol
LogP4.78
Rot. Bonds9

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

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7863608) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7863608
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4O2S2/c1-14(18(25)21-13-12-15-6-4-3-5-7-15)27-20-24-23-19(28-20)22-16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyLABDCSPZVKNEGW-AWEZNQCLSA-N
XLogP4.78
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2105401
N-cyclohexyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4817731
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 5029026
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46676935
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2581525
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109251111
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7863608) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(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-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LABDCSPZVKNEGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-14(18(25)21-13-12-15-6-4-3-5-7-15)27-20-24-23-19(28-20)22-16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 418.59 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7863608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).