(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one

C11H18N4OS2 — CID 40919102

IUPAC(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one
SMILESC[C@@H](Sc1nnc(N)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C11H18N4OS2/c1-8(17-11-14-13-10(12)18-11)9(16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H2,12,13)/t8-/m1/s1
InChIKeyKSFFGHHEPCFXIY-MRVPVSSYSA-N
MW286.43 g/mol
LogP2.00
Rot. Bonds3

About (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one (PubChem CID 40919102) has the molecular formula C11H18N4OS2 and a molecular weight of 286.43 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one
PubChem CID40919102
Molecular FormulaC11H18N4OS2
Molecular Weight286.43 g/mol
Exact Mass286.09
IUPAC Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one
SMILESC[C@@H](Sc1nnc(N)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C11H18N4OS2/c1-8(17-11-14-13-10(12)18-11)9(16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H2,12,13)/t8-/m1/s1
InChIKeyKSFFGHHEPCFXIY-MRVPVSSYSA-N
XLogP2.00
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
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(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
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CID 42897337
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CID 4819311
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CID 7863146
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51511183
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
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(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one (CID 40919102) is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one is C[C@@H](Sc1nnc(N)s1)C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one?
The InChIKey is KSFFGHHEPCFXIY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4OS2/c1-8(17-11-14-13-10(12)18-11)9(16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H2,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one?
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one has a molecular weight of 286.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 40919102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).