(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C12H18N6OS2 — CID 7121163

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19)/t8-/m0/s1
InChIKeyJSQMZJYDYTXBQS-QMMMGPOBSA-N
MW326.45 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 7121163) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID7121163
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19)/t8-/m0/s1
InChIKeyJSQMZJYDYTXBQS-QMMMGPOBSA-N
XLogP2.30
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
CID 4681808
S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate
CID 17308981
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 136684847
(2R)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7121111
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7121087
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7163778
methyl 2-[(2R)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7163749
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 46302399
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7339403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 7121163) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CC[C@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JSQMZJYDYTXBQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 326.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 7121163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).