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

C27H27ClN4S — CID 91965843

IUPAC2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ccc(N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C27H27ClN4S/c28-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26-25-22-8-4-5-9-23(22)33-27(25)30-24(29-26)18-19-6-2-1-3-7-19/h1-3,6-7,10-13H,4-5,8-9,14-18H2
InChIKeyMQQJPLWFUOAWEU-UHFFFAOYSA-N
MW475.06 g/mol
LogP6.14
Rot. Bonds4

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

2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 91965843) has the molecular formula C27H27ClN4S and a molecular weight of 475.06 g/mol. Its IUPAC name is 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID91965843
Molecular FormulaC27H27ClN4S
Molecular Weight475.06 g/mol
Exact Mass474.16
IUPAC Name2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ccc(N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C27H27ClN4S/c28-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26-25-22-8-4-5-9-23(22)33-27(25)30-24(29-26)18-19-6-2-1-3-7-19/h1-3,6-7,10-13H,4-5,8-9,14-18H2
InChIKeyMQQJPLWFUOAWEU-UHFFFAOYSA-N
XLogP6.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
2-benzyl-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46721377
4-(4-benzhydrylpiperazin-1-yl)-2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965847
4-[4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2107166
4-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2436629
(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
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42798829
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 91965843) is 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Clc1ccc(N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1.
What is the InChIKey of 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is MQQJPLWFUOAWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4S/c28-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26-25-22-8-4-5-9-23(22)33-27(25)30-24(29-26)18-19-6-2-1-3-7-19/h1-3,6-7,10-13H,4-5,8-9,14-18H2.
What are the key properties of 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 475.06 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 91965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).