(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

C15H23N5O3S2 — CID 7587202

IUPAC(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@H](Sc1nnc(NC(=O)NC2CCCCC2)s1)C(=O)N(C)C
InChIInChI=1S/C15H23N5O3S2/c1-9(21)11(12(22)20(2)3)24-15-19-18-14(25-15)17-13(23)16-10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3,(H2,16,17,18,23)/t11-/m0/s1
InChIKeyWEQLOXZDMIJVMG-NSHDSACASA-N
MW385.52 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (PubChem CID 7587202) has the molecular formula C15H23N5O3S2 and a molecular weight of 385.52 g/mol. Its IUPAC name is (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
PubChem CID7587202
Molecular FormulaC15H23N5O3S2
Molecular Weight385.52 g/mol
Exact Mass385.12
IUPAC Name(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@H](Sc1nnc(NC(=O)NC2CCCCC2)s1)C(=O)N(C)C
InChIInChI=1S/C15H23N5O3S2/c1-9(21)11(12(22)20(2)3)24-15-19-18-14(25-15)17-13(23)16-10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3,(H2,16,17,18,23)/t11-/m0/s1
InChIKeyWEQLOXZDMIJVMG-NSHDSACASA-N
XLogP2.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 18578423
(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105908
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377
(2R)-N-cyclopentyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40810925
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 7399813
1-cyclohexyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 16729615
(2S)-N-cyclopentyl-2-[[5-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 25442332
(2R)-N-(cyclohexylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557489
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7385289
N-(cyclopentylcarbamoyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 40682756
1-cyclopentyl-3-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 58430656
1-cycloheptyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (CID 7587202) is (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is CC(=O)[C@H](Sc1nnc(NC(=O)NC2CCCCC2)s1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The InChIKey is WEQLOXZDMIJVMG-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N5O3S2/c1-9(21)11(12(22)20(2)3)24-15-19-18-14(25-15)17-13(23)16-10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3,(H2,16,17,18,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide has a molecular weight of 385.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 7587202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).