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

C16H22N4O2S2 — CID 17453898

IUPAC1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N4O2S2/c1-12(14(21)20-8-4-2-3-5-9-20)23-16-19-18-15(24-16)17-11-13-7-6-10-22-13/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,17,18)
InChIKeyUPHKNDBCBWCXKH-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.63
Rot. Bonds6

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

1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 17453898) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID17453898
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N4O2S2/c1-12(14(21)20-8-4-2-3-5-9-20)23-16-19-18-15(24-16)17-11-13-7-6-10-22-13/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,17,18)
InChIKeyUPHKNDBCBWCXKH-UHFFFAOYSA-N
XLogP3.63
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
N-(furan-2-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17441816
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9310408
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 17453898) is 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is UPHKNDBCBWCXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-12(14(21)20-8-4-2-3-5-9-20)23-16-19-18-15(24-16)17-11-13-7-6-10-22-13/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,17,18).
What are the key properties of 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 17453898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).