[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C16H20N4OS2 — CID 30931903

IUPAC[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCNc1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)s1
InChIInChI=1S/C16H20N4OS2/c1-2-17-15-18-19-16(23-15)22-11-12-5-7-13(8-6-12)14(21)20-9-3-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyFCAVTHWECQIOPS-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.50
Rot. Bonds6

About [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 30931903) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID30931903
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCNc1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)s1
InChIInChI=1S/C16H20N4OS2/c1-2-17-15-18-19-16(23-15)22-11-12-5-7-13(8-6-12)14(21)20-9-3-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyFCAVTHWECQIOPS-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

pyrrolidin-1-yl-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 47096381
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970583
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 27268089
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 30931903) is [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is CCNc1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)s1.
What is the InChIKey of [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is FCAVTHWECQIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-2-17-15-18-19-16(23-15)22-11-12-5-7-13(8-6-12)14(21)20-9-3-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 348.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 30931903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).