3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

C20H26N2S — CID 134790070

IUPAC3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C20H26N2S/c1-15(2)21-12-19-6-7-20(13-21)22(19)11-16-4-3-5-17(10-16)18-8-9-23-14-18/h3-5,8-10,14-15,19-20H,6-7,11-13H2,1-2H3
InChIKeyZRQWBZCMBYLANN-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.47
Rot. Bonds4

About 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790070) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790070
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C20H26N2S/c1-15(2)21-12-19-6-7-20(13-21)22(19)11-16-4-3-5-17(10-16)18-8-9-23-14-18/h3-5,8-10,14-15,19-20H,6-7,11-13H2,1-2H3
InChIKeyZRQWBZCMBYLANN-UHFFFAOYSA-N
XLogP4.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
1-Methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781448
3-(1-benzothiophen-3-yl)-N,N-dimethyl-3-pyrrolidin-1-ylpropan-1-amine
CID 54767413
2-(4-(propan-2-yl)phenyl)-2-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)ethan-1-amine
CID 43180384
(4-Benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
CID 2455027
1-[(3S,4S)-1-Benzyl-4-(3-thiophen-3-yl-phenyl)-pyrrolidin-3-ylmethyl]-4-phenyl-piperidine
CID 44325511
(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54584696
N-benzyl-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020809
N-benzyl-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156021265
1-Allyl-4-[phenyl-(4-thiophen-2-yl-phenyl)-methyl]-piperazine
CID 44275523
N-methyl-1-[1-[2-(3-phenylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168273385
N-methyl-1-[1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168278814

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (CID 134790070) is 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is CC(C)N1CC2CCC(C1)N2Cc1cccc(-c2ccsc2)c1.
What is the InChIKey of 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ZRQWBZCMBYLANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-15(2)21-12-19-6-7-20(13-21)22(19)11-16-4-3-5-17(10-16)18-8-9-23-14-18/h3-5,8-10,14-15,19-20H,6-7,11-13H2,1-2H3.
What are the key properties of 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 326.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).