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

C15H17N3OS2 — CID 2678219

IUPAC(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
SMILESCc1cccc(Nc2nnc(S[C@@H]3CCCC3=O)s2)c1C
InChIInChI=1S/C15H17N3OS2/c1-9-5-3-6-11(10(9)2)16-14-17-18-15(21-14)20-13-8-4-7-12(13)19/h3,5-6,13H,4,7-8H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyNISMSZISNDFSNT-CYBMUJFWSA-N
MW319.45 g/mol
LogP4.11
Rot. Bonds4

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

(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one (PubChem CID 2678219) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
PubChem CID2678219
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
SMILESCc1cccc(Nc2nnc(S[C@@H]3CCCC3=O)s2)c1C
InChIInChI=1S/C15H17N3OS2/c1-9-5-3-6-11(10(9)2)16-14-17-18-15(21-14)20-13-8-4-7-12(13)19/h3,5-6,13H,4,7-8H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyNISMSZISNDFSNT-CYBMUJFWSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one with MolForge

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Related Compounds

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5202827
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678672
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 9220846
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7863223
N-cyclopropyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 39529164
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 43055107
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5166430
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124128
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one (CID 2678219) is (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one is Cc1cccc(Nc2nnc(S[C@@H]3CCCC3=O)s2)c1C.
What is the InChIKey of (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one?
The InChIKey is NISMSZISNDFSNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-9-5-3-6-11(10(9)2)16-14-17-18-15(21-14)20-13-8-4-7-12(13)19/h3,5-6,13H,4,7-8H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one?
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one has a molecular weight of 319.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 2678219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).