(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C16H19N3OS2 — CID 86264448

IUPAC(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H19N3OS2/c1-21-12-7-10-4-5-11(8-12)19(10)16(20)14-9-13(17-18-14)15-3-2-6-22-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyVAVCDPVVWKPDFU-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.64
Rot. Bonds3

About (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 86264448) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID86264448
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H19N3OS2/c1-21-12-7-10-4-5-11(8-12)19(10)16(20)14-9-13(17-18-14)15-3-2-6-22-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyVAVCDPVVWKPDFU-UHFFFAOYSA-N
XLogP3.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 86264448) is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is CSC1CC2CCC(C1)N2C(=O)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is VAVCDPVVWKPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-21-12-7-10-4-5-11(8-12)19(10)16(20)14-9-13(17-18-14)15-3-2-6-22-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 333.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 86264448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).