(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide

C17H21ClN4OS2 — CID 8675560

IUPAC(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21ClN4OS2/c1-11(15(23)19-13-7-3-2-4-8-13)24-17-22-21-16(25-17)20-14-9-5-6-12(18)10-14/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeySHJXCJJTOOYMIL-NSHDSACASA-N
MW396.97 g/mol
LogP4.86
Rot. Bonds6

About (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide

(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide (PubChem CID 8675560) has the molecular formula C17H21ClN4OS2 and a molecular weight of 396.97 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
PubChem CID8675560
Molecular FormulaC17H21ClN4OS2
Molecular Weight396.97 g/mol
Exact Mass396.08
IUPAC Name(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21ClN4OS2/c1-11(15(23)19-13-7-3-2-4-8-13)24-17-22-21-16(25-17)20-14-9-5-6-12(18)10-14/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeySHJXCJJTOOYMIL-NSHDSACASA-N
XLogP4.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide with MolForge

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Related Compounds

(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8995787
N-cyclohexyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4817731
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8995768
(2R)-N-cyclopentyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40810925
(2S)-N-cyclopentyl-2-[[5-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 25442332
N-cyclopropyl-2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639826
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24519345
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8024951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide (CID 8675560) is (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide is C[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide?
The InChIKey is SHJXCJJTOOYMIL-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4OS2/c1-11(15(23)19-13-7-3-2-4-8-13)24-17-22-21-16(25-17)20-14-9-5-6-12(18)10-14/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,23)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide?
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide has a molecular weight of 396.97 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 8675560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).