(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H27N5O2S — CID 92584353

IUPAC(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(C4CCN(C(=O)c5n[nH]c6c5CCC6)CC4)c(=O)c23)C1
InChIInChI=1S/C23H27N5O2S/c1-13-5-6-16-18(11-13)31-21-19(16)22(29)28(12-24-21)14-7-9-27(10-8-14)23(30)20-15-3-2-4-17(15)25-26-20/h12-14H,2-11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyNPIJUSZPMRNWOX-ZDUSSCGKSA-N
MW437.57 g/mol
LogP3.27
Rot. Bonds2

About (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92584353) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92584353
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(C4CCN(C(=O)c5n[nH]c6c5CCC6)CC4)c(=O)c23)C1
InChIInChI=1S/C23H27N5O2S/c1-13-5-6-16-18(11-13)31-21-19(16)22(29)28(12-24-21)14-7-9-27(10-8-14)23(30)20-15-3-2-4-17(15)25-26-20/h12-14H,2-11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyNPIJUSZPMRNWOX-ZDUSSCGKSA-N
XLogP3.27
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16672341
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328
[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-piperidin-1-ylmethanone
CID 95990066
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
(4-imidazol-1-ylpiperidin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 138993158
(4-methylpiperidin-1-yl)-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]methanone
CID 84583410
(7R)-7-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875758
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanehydrazide
CID 734650
N-cyclohexyl-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40588507

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92584353) is (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3ncn(C4CCN(C(=O)c5n[nH]c6c5CCC6)CC4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NPIJUSZPMRNWOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-13-5-6-16-18(11-13)31-21-19(16)22(29)28(12-24-21)14-7-9-27(10-8-14)23(30)20-15-3-2-4-17(15)25-26-20/h12-14H,2-11H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 437.57 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92584353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).