(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H30N4O2S — CID 92745998

IUPAC(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C25H30N4O2S/c1-17-7-8-19-20(15-17)32-25-23(19)24(31)26-21(27-25)9-10-22(30)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,26,27,31)/t17-/m0/s1
InChIKeyKPZHQOUEIZKODI-KRWDZBQOSA-N
MW450.61 g/mol
LogP3.39
Rot. Bonds5

About (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92745998) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92745998
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C25H30N4O2S/c1-17-7-8-19-20(15-17)32-25-23(19)24(31)26-21(27-25)9-10-22(30)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,26,27,31)/t17-/m0/s1
InChIKeyKPZHQOUEIZKODI-KRWDZBQOSA-N
XLogP3.39
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930388
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78838101
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162
2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930393
(7S)-2-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464115
2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119423523
(7S)-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463659
N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92746042
7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46287847
2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 120573098
3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 135733151
7-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50763565

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92745998) is (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KPZHQOUEIZKODI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-7-8-19-20(15-17)32-25-23(19)24(31)26-21(27-25)9-10-22(30)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,26,27,31)/t17-/m0/s1.
What are the key properties of (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 450.61 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92745998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).