2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C21H25N5S — CID 133280091

IUPAC2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc(C2CCN(c3nc(C4CC4)nc4sc5c(c34)CCCC5)CC2)[nH]n1
InChIInChI=1S/C21H25N5S/c1-2-4-17-15(3-1)18-20(23-19(14-5-6-14)24-21(18)27-17)26-11-8-13(9-12-26)16-7-10-22-25-16/h7,10,13-14H,1-6,8-9,11-12H2,(H,22,25)
InChIKeyOSFXYNXSKGEUHD-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.55
Rot. Bonds3

About 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133280091) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133280091
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc(C2CCN(c3nc(C4CC4)nc4sc5c(c34)CCCC5)CC2)[nH]n1
InChIInChI=1S/C21H25N5S/c1-2-4-17-15(3-1)18-20(23-19(14-5-6-14)24-21(18)27-17)26-11-8-13(9-12-26)16-7-10-22-25-16/h7,10,13-14H,1-6,8-9,11-12H2,(H,22,25)
InChIKeyOSFXYNXSKGEUHD-UHFFFAOYSA-N
XLogP4.55
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280147
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133281339
2-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2-oxazolidine
CID 75455039
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3212856
1-[4-(5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42803049
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
CID 133315164
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133280091) is 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cc(C2CCN(c3nc(C4CC4)nc4sc5c(c34)CCCC5)CC2)[nH]n1.
What is the InChIKey of 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is OSFXYNXSKGEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-2-4-17-15(3-1)18-20(23-19(14-5-6-14)24-21(18)27-17)26-11-8-13(9-12-26)16-7-10-22-25-16/h7,10,13-14H,1-6,8-9,11-12H2,(H,22,25).
What are the key properties of 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 379.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).