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

C16H20N4OS2 — CID 42009220

IUPAC(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(Nc2nnc(S[C@@H]3CCCCNC3=O)s2)cc1C
InChIInChI=1S/C16H20N4OS2/c1-10-6-7-12(9-11(10)2)18-15-19-20-16(23-15)22-13-5-3-4-8-17-14(13)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,21)(H,18,19)/t13-/m1/s1
InChIKeyJJRHVSZTPZSJIW-CYBMUJFWSA-N
MW348.50 g/mol
LogP3.66
Rot. Bonds4

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

(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 42009220) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID42009220
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(Nc2nnc(S[C@@H]3CCCCNC3=O)s2)cc1C
InChIInChI=1S/C16H20N4OS2/c1-10-6-7-12(9-11(10)2)18-15-19-20-16(23-15)22-13-5-3-4-8-17-14(13)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,21)(H,18,19)/t13-/m1/s1
InChIKeyJJRHVSZTPZSJIW-CYBMUJFWSA-N
XLogP3.66
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (CID 42009220) is (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is Cc1ccc(Nc2nnc(S[C@@H]3CCCCNC3=O)s2)cc1C.
What is the InChIKey of (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is JJRHVSZTPZSJIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-10-6-7-12(9-11(10)2)18-15-19-20-16(23-15)22-13-5-3-4-8-17-14(13)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,21)(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 348.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 42009220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).