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

C20H25N5S2 — CID 133476643

IUPAC2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(C(C)c3nccs3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H25N5S2/c1-13(19-21-7-12-26-19)24-8-10-25(11-9-24)18-17-15-5-3-4-6-16(15)27-20(17)23-14(2)22-18/h7,12-13H,3-6,8-11H2,1-2H3
InChIKeyNYKPDTVECJNPJT-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.22
Rot. Bonds3

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

2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133476643) has the molecular formula C20H25N5S2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133476643
Molecular FormulaC20H25N5S2
Molecular Weight399.59 g/mol
Exact Mass399.16
IUPAC Name2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(C(C)c3nccs3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H25N5S2/c1-13(19-21-7-12-26-19)24-8-10-25(11-9-24)18-17-15-5-3-4-6-16(15)27-20(17)23-14(2)22-18/h7,12-13H,3-6,8-11H2,1-2H3
InChIKeyNYKPDTVECJNPJT-UHFFFAOYSA-N
XLogP4.22
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2399742
3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 133281408
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
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
12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477905
12-[4-(3,4-dichlorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 982701
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133476643) is 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCN(C(C)c3nccs3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is NYKPDTVECJNPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S2/c1-13(19-21-7-12-26-19)24-8-10-25(11-9-24)18-17-15-5-3-4-6-16(15)27-20(17)23-14(2)22-18/h7,12-13H,3-6,8-11H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 399.59 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133476643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).