[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone

C13H21N3O3S2 — CID 72718966

IUPAC[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C13H21N3O3S2/c1-4-5-11-12(20-15-14-11)13(17)16-6-10(7-16)21(18,19)8-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYZAYHYZCNFLTMI-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.39
Rot. Bonds6

About [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone

[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 72718966) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID72718966
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C13H21N3O3S2/c1-4-5-11-12(20-15-14-11)13(17)16-6-10(7-16)21(18,19)8-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYZAYHYZCNFLTMI-UHFFFAOYSA-N
XLogP1.39
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone (CID 72718966) is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is YZAYHYZCNFLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-4-5-11-12(20-15-14-11)13(17)16-6-10(7-16)21(18,19)8-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 331.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 72718966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).