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

C20H26N6S — CID 133422933

IUPAC4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)n1cnnc1C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H26N6S/c1-13(2)26-12-23-24-18(26)14-7-9-25(10-8-14)19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h11-14H,3-10H2,1-2H3
InChIKeyZCBFVBAMFKARLU-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.13
Rot. Bonds3

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

4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133422933) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133422933
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)n1cnnc1C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H26N6S/c1-13(2)26-12-23-24-18(26)14-7-9-25(10-8-14)19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h11-14H,3-10H2,1-2H3
InChIKeyZCBFVBAMFKARLU-UHFFFAOYSA-N
XLogP4.13
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
CID 52680157
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133315625
(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
CID 135118424
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
2-ethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 43055518
N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
CID 78898667
N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 86818810
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133422933) is 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)n1cnnc1C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZCBFVBAMFKARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-13(2)26-12-23-24-18(26)14-7-9-25(10-8-14)19-17-15-5-3-4-6-16(15)27-20(17)22-11-21-19/h11-14H,3-10H2,1-2H3.
What are the key properties of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 382.54 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133422933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).