1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

C23H23N7OS — CID 133336859

IUPAC1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCn1cc(N2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2=O)cn1
InChIInChI=1S/C23H23N7OS/c1-28-13-16(12-25-28)30-10-9-29(14-19(30)31)22-20-17-6-2-3-7-18(17)32-23(20)27-21(26-22)15-5-4-8-24-11-15/h4-5,8,11-13H,2-3,6-7,9-10,14H2,1H3
InChIKeyYYFACJGFXZZVGC-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.22
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 133336859) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID133336859
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCn1cc(N2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2=O)cn1
InChIInChI=1S/C23H23N7OS/c1-28-13-16(12-25-28)30-10-9-29(14-19(30)31)22-20-17-6-2-3-7-18(17)32-23(20)27-21(26-22)15-5-4-8-24-11-15/h4-5,8,11-13H,2-3,6-7,9-10,14H2,1H3
InChIKeyYYFACJGFXZZVGC-UHFFFAOYSA-N
XLogP3.22
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one 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

1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
2-[4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 133286110
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364518
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
10-pyridin-3-yl-12-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 26454123
4-methyl-6-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470202
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003
5-methyl-3-[[4-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 55393748
ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
CID 133387229

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (CID 133336859) is 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is Cn1cc(N2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2=O)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is YYFACJGFXZZVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-28-13-16(12-25-28)30-10-9-29(14-19(30)31)22-20-17-6-2-3-7-18(17)32-23(20)27-21(26-22)15-5-4-8-24-11-15/h4-5,8,11-13H,2-3,6-7,9-10,14H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 445.55 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 133336859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).