2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole

C13H21N3O2S2 — CID 137444437

IUPAC2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2C3CCC2CN(C(C)C)C3)s1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)15-7-11-4-5-12(8-15)16(11)20(17,18)13-6-14-10(3)19-13/h6,9,11-12H,4-5,7-8H2,1-3H3
InChIKeyAQAYKYXPTCKVQQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.70
Rot. Bonds3

About 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole

2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole (PubChem CID 137444437) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole
PubChem CID137444437
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2C3CCC2CN(C(C)C)C3)s1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)15-7-11-4-5-12(8-15)16(11)20(17,18)13-6-14-10(3)19-13/h6,9,11-12H,4-5,7-8H2,1-3H3
InChIKeyAQAYKYXPTCKVQQ-UHFFFAOYSA-N
XLogP1.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole (CID 137444437) is 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole is Cc1ncc(S(=O)(=O)N2C3CCC2CN(C(C)C)C3)s1.
What is the InChIKey of 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole?
The InChIKey is AQAYKYXPTCKVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-9(2)15-7-11-4-5-12(8-15)16(11)20(17,18)13-6-14-10(3)19-13/h6,9,11-12H,4-5,7-8H2,1-3H3.
What are the key properties of 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole?
2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole has a molecular weight of 315.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole is sourced from PubChem (CID 137444437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).