7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

C22H20ClN5S — CID 3700553

IUPAC7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIInChI=1S/C22H20ClN5S/c1-15-7-8-17(23)13-18(15)27-9-11-28(12-10-27)22-21-20(24-14-25-22)19(26-29-21)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyJYFSKSBCASTOGF-UHFFFAOYSA-N
MW421.96 g/mol
LogP5.04
Rot. Bonds3

About 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 3700553) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID3700553
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC Name7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIInChI=1S/C22H20ClN5S/c1-15-7-8-17(23)13-18(15)27-9-11-28(12-10-27)22-21-20(24-14-25-22)19(26-29-21)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyJYFSKSBCASTOGF-UHFFFAOYSA-N
XLogP5.04
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (CID 3700553) is 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1.
What is the InChIKey of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is JYFSKSBCASTOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-15-7-8-17(23)13-18(15)27-9-11-28(12-10-27)22-21-20(24-14-25-22)19(26-29-21)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 421.96 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 3700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).