(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C20H30N2OS — CID 143816979

IUPAC(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)CC2C[C@@](C)(CN2C(=O)c2csc(C3CCNCC3)c2)C1
InChIInChI=1S/C20H30N2OS/c1-19(2)9-16-10-20(3,12-19)13-22(16)18(23)15-8-17(24-11-15)14-4-6-21-7-5-14/h8,11,14,16,21H,4-7,9-10,12-13H2,1-3H3/t16?,20-/m1/s1
InChIKeyPXSRHJVPEFLPIR-OTOKDRCRSA-N
MW346.54 g/mol
LogP4.26
Rot. Bonds2

About (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 143816979) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID143816979
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)CC2C[C@@](C)(CN2C(=O)c2csc(C3CCNCC3)c2)C1
InChIInChI=1S/C20H30N2OS/c1-19(2)9-16-10-20(3,12-19)13-22(16)18(23)15-8-17(24-11-15)14-4-6-21-7-5-14/h8,11,14,16,21H,4-7,9-10,12-13H2,1-3H3/t16?,20-/m1/s1
InChIKeyPXSRHJVPEFLPIR-OTOKDRCRSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418
(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 104852382
6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyridin-2-one
CID 74235207
pyrrolidin-3-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 63006842
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663

Frequently Asked Questions

What is the IUPAC name of (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 143816979) is (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)CC2C[C@@](C)(CN2C(=O)c2csc(C3CCNCC3)c2)C1.
What is the InChIKey of (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is PXSRHJVPEFLPIR-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-19(2)9-16-10-20(3,12-19)13-22(16)18(23)15-8-17(24-11-15)14-4-6-21-7-5-14/h8,11,14,16,21H,4-7,9-10,12-13H2,1-3H3/t16?,20-/m1/s1.
What are the key properties of (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 346.54 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 143816979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).