4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H27N3S — CID 98087383

IUPAC4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H27N3S/c1-19(2)8-13-9-20(3,10-19)11-23(13)17-16-14-6-4-5-7-15(14)24-18(16)22-12-21-17/h12-13H,4-11H2,1-3H3/t13-,20+/m0/s1
InChIKeyZXKKXZFPKWPHJY-RNODOKPDSA-N
MW341.52 g/mol
LogP4.98
Rot. Bonds1

About 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 98087383) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID98087383
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H27N3S/c1-19(2)8-13-9-20(3,10-19)11-23(13)17-16-14-6-4-5-7-15(14)24-18(16)22-12-21-17/h12-13H,4-11H2,1-3H3/t13-,20+/m0/s1
InChIKeyZXKKXZFPKWPHJY-RNODOKPDSA-N
XLogP4.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 6561148
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 97248159
(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 11899948
(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 7367723
(7R)-7-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95617591
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 119037589
12-imidazol-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4884025
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 98087383) is 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)C[C@H]2C[C@@](C)(CN2c2ncnc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZXKKXZFPKWPHJY-RNODOKPDSA-N. The full InChI is InChI=1S/C20H27N3S/c1-19(2)8-13-9-20(3,10-19)11-23(13)17-16-14-6-4-5-7-15(14)24-18(16)22-12-21-17/h12-13H,4-11H2,1-3H3/t13-,20+/m0/s1.
What are the key properties of 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 341.52 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 98087383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).