(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

C16H30N4O3S — CID 170175039

IUPAC(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C16H30N4O3S/c1-12(2)18-10-14-9-15(11-18)20(14)16(21)17-5-7-19(8-6-17)24(22,23)13(3)4/h12-15H,5-11H2,1-4H3
InChIKeyNSIKZZJOOBUACW-UHFFFAOYSA-N
MW358.51 g/mol
LogP0.63
Rot. Bonds3

About (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 170175039) has the molecular formula C16H30N4O3S and a molecular weight of 358.51 g/mol. Its IUPAC name is (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID170175039
Molecular FormulaC16H30N4O3S
Molecular Weight358.51 g/mol
Exact Mass358.20
IUPAC Name(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C16H30N4O3S/c1-12(2)18-10-14-9-15(11-18)20(14)16(21)17-5-7-19(8-6-17)24(22,23)13(3)4/h12-15H,5-11H2,1-4H3
InChIKeyNSIKZZJOOBUACW-UHFFFAOYSA-N
XLogP0.63
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-methyl-1-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 146393528
(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone
CID 146626222
cyclobutyl-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 134506569
N,N-diethyl-4-propan-2-ylsulfonylpiperazine-1-carboxamide
CID 61356858
cyclohexyl-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 134506567
3-methyl-1-propan-2-ylsulfonylazetidine
CID 59266025
piperidin-4-yl-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 156837063
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 137444448
N,N-dimethyl-2-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61355697
piperazin-1-yl-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 156836676
5-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5-azaspiro[2.3]hexane-2-carbonitrile
CID 170055314
2-methylsulfonyl-8-propan-2-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142444574

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (CID 170175039) is (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is CC(C)N1CC2CC(C1)N2C(=O)N1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is NSIKZZJOOBUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3S/c1-12(2)18-10-14-9-15(11-18)20(14)16(21)17-5-7-19(8-6-17)24(22,23)13(3)4/h12-15H,5-11H2,1-4H3.
What are the key properties of (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 358.51 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 170175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).