[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C15H19N5O3S2 — CID 146461038

IUPAC[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCS(=O)(=O)N1C2CCC1CC(c1cc(N)n(C(=O)c3cscn3)n1)C2
InChIInChI=1S/C15H19N5O3S2/c1-25(22,23)20-10-2-3-11(20)5-9(4-10)12-6-14(16)19(18-12)15(21)13-7-24-8-17-13/h6-11H,2-5,16H2,1H3
InChIKeyKHEBIJATWXKXHH-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.28
Rot. Bonds3

About [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 146461038) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID146461038
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Name[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCS(=O)(=O)N1C2CCC1CC(c1cc(N)n(C(=O)c3cscn3)n1)C2
InChIInChI=1S/C15H19N5O3S2/c1-25(22,23)20-10-2-3-11(20)5-9(4-10)12-6-14(16)19(18-12)15(21)13-7-24-8-17-13/h6-11H,2-5,16H2,1H3
InChIKeyKHEBIJATWXKXHH-UHFFFAOYSA-N
XLogP1.28
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 146461038) is [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is CS(=O)(=O)N1C2CCC1CC(c1cc(N)n(C(=O)c3cscn3)n1)C2.
What is the InChIKey of [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is KHEBIJATWXKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c1-25(22,23)20-10-2-3-11(20)5-9(4-10)12-6-14(16)19(18-12)15(21)13-7-24-8-17-13/h6-11H,2-5,16H2,1H3.
What are the key properties of [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
[5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 146461038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).