2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C12H17N7OS2 — CID 99940793

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc([C@H]2CCCN(C(=O)CSc3nnc(N)s3)C2)n[nH]1
InChIInChI=1S/C12H17N7OS2/c1-7-14-10(16-15-7)8-3-2-4-19(5-8)9(20)6-21-12-18-17-11(13)22-12/h8H,2-6H2,1H3,(H2,13,17)(H,14,15,16)/t8-/m0/s1
InChIKeyOHYVKGGSVOJHEU-QMMMGPOBSA-N
MW339.45 g/mol
LogP1.05
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 99940793) has the molecular formula C12H17N7OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID99940793
Molecular FormulaC12H17N7OS2
Molecular Weight339.45 g/mol
Exact Mass339.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc([C@H]2CCCN(C(=O)CSc3nnc(N)s3)C2)n[nH]1
InChIInChI=1S/C12H17N7OS2/c1-7-14-10(16-15-7)8-3-2-4-19(5-8)9(20)6-21-12-18-17-11(13)22-12/h8H,2-6H2,1H3,(H2,13,17)(H,14,15,16)/t8-/m0/s1
InChIKeyOHYVKGGSVOJHEU-QMMMGPOBSA-N
XLogP1.05
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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1-[4-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
CID 75468883

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 99940793) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc([C@H]2CCCN(C(=O)CSc3nnc(N)s3)C2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is OHYVKGGSVOJHEU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N7OS2/c1-7-14-10(16-15-7)8-3-2-4-19(5-8)9(20)6-21-12-18-17-11(13)22-12/h8H,2-6H2,1H3,(H2,13,17)(H,14,15,16)/t8-/m0/s1.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 339.45 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 99940793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).