(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C28H29FN4S — CID 93122836

IUPAC(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(c5ccc(F)cc5)CC4)c23)C1
InChIInChI=1S/C28H29FN4S/c1-19-7-12-23-24(17-19)34-28-26(23)27(30-25(31-28)18-20-5-3-2-4-6-20)33-15-13-32(14-16-33)22-10-8-21(29)9-11-22/h2-6,8-11,19H,7,12-18H2,1H3/t19-/m1/s1
InChIKeyLKRSYFBDPVJLAR-LJQANCHMSA-N
MW472.63 g/mol
LogP5.87
Rot. Bonds4

About (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 93122836) has the molecular formula C28H29FN4S and a molecular weight of 472.63 g/mol. Its IUPAC name is (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID93122836
Molecular FormulaC28H29FN4S
Molecular Weight472.63 g/mol
Exact Mass472.21
IUPAC Name(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(c5ccc(F)cc5)CC4)c23)C1
InChIInChI=1S/C28H29FN4S/c1-19-7-12-23-24(17-19)34-28-26(23)27(30-25(31-28)18-20-5-3-2-4-6-20)33-15-13-32(14-16-33)22-10-8-21(29)9-11-22/h2-6,8-11,19H,7,12-18H2,1H3/t19-/m1/s1
InChIKeyLKRSYFBDPVJLAR-LJQANCHMSA-N
XLogP5.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42799922
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
(4-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118073
N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
CID 3398894
4-[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 1452133
4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797970
4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909662
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373

Frequently Asked Questions

What is the IUPAC name of (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 93122836) is (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@@H]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(c5ccc(F)cc5)CC4)c23)C1.
What is the InChIKey of (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is LKRSYFBDPVJLAR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29FN4S/c1-19-7-12-23-24(17-19)34-28-26(23)27(30-25(31-28)18-20-5-3-2-4-6-20)33-15-13-32(14-16-33)22-10-8-21(29)9-11-22/h2-6,8-11,19H,7,12-18H2,1H3/t19-/m1/s1.
What are the key properties of (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 472.63 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 93122836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).