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

C22H26N4S — CID 42798829

IUPAC2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(CCc2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C22H26N4S/c1-2-6-16(7-3-1)10-11-19-24-21(26-14-12-23-13-15-26)20-17-8-4-5-9-18(17)27-22(20)25-19/h1-3,6-7,23H,4-5,8-15H2
InChIKeyKCHAUWCXEOYKGY-UHFFFAOYSA-N
MW378.55 g/mol
LogP3.76
Rot. Bonds4

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

2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42798829) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42798829
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(CCc2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C22H26N4S/c1-2-6-16(7-3-1)10-11-19-24-21(26-14-12-23-13-15-26)20-17-8-4-5-9-18(17)27-22(20)25-19/h1-3,6-7,23H,4-5,8-15H2
InChIKeyKCHAUWCXEOYKGY-UHFFFAOYSA-N
XLogP3.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
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-(4-benzhydrylpiperazin-1-yl)-2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965847
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
2-benzyl-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46721377
2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 53496847
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420
10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 50945640
1-[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93122706
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117903

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42798829) is 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(CCc2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KCHAUWCXEOYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-2-6-16(7-3-1)10-11-19-24-21(26-14-12-23-13-15-26)20-17-8-4-5-9-18(17)27-22(20)25-19/h1-3,6-7,23H,4-5,8-15H2.
What are the key properties of 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 378.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42798829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).