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

C22H25ClN4S — CID 2918414

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2sc3ncnc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3c2C1
InChIInChI=1S/C22H25ClN4S/c1-15-2-7-19-18(12-15)20-21(24-14-25-22(20)28-19)27-10-8-26(9-11-27)13-16-3-5-17(23)6-4-16/h3-6,14-15H,2,7-13H2,1H3
InChIKeyRHKBPTWTEQWDCS-UHFFFAOYSA-N
MW412.99 g/mol
LogP4.79
Rot. Bonds3

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

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2918414) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2918414
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2sc3ncnc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3c2C1
InChIInChI=1S/C22H25ClN4S/c1-15-2-7-19-18(12-15)20-21(24-14-25-22(20)28-19)27-10-8-26(9-11-27)13-16-3-5-17(23)6-4-16/h3-6,14-15H,2,7-13H2,1H3
InChIKeyRHKBPTWTEQWDCS-UHFFFAOYSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2918414) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2sc3ncnc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3c2C1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RHKBPTWTEQWDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4S/c1-15-2-7-19-18(12-15)20-21(24-14-25-22(20)28-19)27-10-8-26(9-11-27)13-16-3-5-17(23)6-4-16/h3-6,14-15H,2,7-13H2,1H3.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 412.99 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2918414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).