(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H36N4OS — CID 29087050

IUPAC(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN1CCN([C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1
InChIInChI=1S/C24H36N4OS/c1-2-10-26-11-13-27(14-12-26)19-8-9-20-21(15-19)30-23-22(20)24(29)28(17-25-23)16-18-6-4-3-5-7-18/h17-19H,2-16H2,1H3/t19-/m0/s1
InChIKeyXBRDURMXJAAYHJ-IBGZPJMESA-N
MW428.65 g/mol
LogP3.92
Rot. Bonds5

About (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 29087050) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID29087050
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN1CCN([C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1
InChIInChI=1S/C24H36N4OS/c1-2-10-26-11-13-27(14-12-26)19-8-9-20-21(15-19)30-23-22(20)24(29)28(17-25-23)16-18-6-4-3-5-7-18/h17-19H,2-16H2,1H3/t19-/m0/s1
InChIKeyXBRDURMXJAAYHJ-IBGZPJMESA-N
XLogP3.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42168318
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
(7R)-3-[2-(3-methoxyphenyl)ethyl]-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258313
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92770281
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
7-(4-ethylpiperazin-1-yl)-3-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56859474
3-(cyclohexylmethyl)-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56854024
(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-(cyclohexylmethyl)-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45488238
ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
CID 45224956
(7S)-7-morpholin-4-yl-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26351551
3-[(4-methoxyphenyl)methyl]-7-thiomorpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126467436

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 29087050) is (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCN1CCN([C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1.
What is the InChIKey of (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XBRDURMXJAAYHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H36N4OS/c1-2-10-26-11-13-27(14-12-26)19-8-9-20-21(15-19)30-23-22(20)24(29)28(17-25-23)16-18-6-4-3-5-7-18/h17-19H,2-16H2,1H3/t19-/m0/s1.
What are the key properties of (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 428.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29087050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).