(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H32N4O2S — CID 1456488

IUPAC(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)C5CC5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H32N4O2S/c1-23(2,3)15-6-7-16-17(12-15)30-21-19(16)20(28)24-18(25-21)13-26-8-10-27(11-9-26)22(29)14-4-5-14/h14-15H,4-13H2,1-3H3,(H,24,25,28)/t15-/m1/s1
InChIKeySAYIQIZBYSPMFA-OAHLLOKOSA-N
MW428.60 g/mol
LogP3.19
Rot. Bonds3

About (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1456488) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1456488
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)C5CC5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H32N4O2S/c1-23(2,3)15-6-7-16-17(12-15)30-21-19(16)20(28)24-18(25-21)13-26-8-10-27(11-9-26)22(29)14-4-5-14/h14-15H,4-13H2,1-3H3,(H,24,25,28)/t15-/m1/s1
InChIKeySAYIQIZBYSPMFA-OAHLLOKOSA-N
XLogP3.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(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
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
(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92887807
methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 2461200
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
(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92719519
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
(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
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
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
CID 20930485
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547

Frequently Asked Questions

What is the IUPAC name of (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1456488) is (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)C5CC5)CC4)[nH]c(=O)c23)C1.
What is the InChIKey of (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SAYIQIZBYSPMFA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-23(2,3)15-6-7-16-17(12-15)30-21-19(16)20(28)24-18(25-21)13-26-8-10-27(11-9-26)22(29)14-4-5-14/h14-15H,4-13H2,1-3H3,(H,24,25,28)/t15-/m1/s1.
What are the key properties of (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 428.60 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1456488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).