2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C27H31N7S — CID 16583393

IUPAC2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cncc(-c2nc(N3CCCC(c4nnc5n4CCCCC5)C3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C27H31N7S/c1-2-12-22-31-32-25(34(22)15-5-1)19-9-7-14-33(17-19)26-23-20-10-3-4-11-21(20)35-27(23)30-24(29-26)18-8-6-13-28-16-18/h6,8,13,16,19H,1-5,7,9-12,14-15,17H2
InChIKeyZMPWSHMALDVBJZ-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.33
Rot. Bonds3

About 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 16583393) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID16583393
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC Name2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cncc(-c2nc(N3CCCC(c4nnc5n4CCCCC5)C3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C27H31N7S/c1-2-12-22-31-32-25(34(22)15-5-1)19-9-7-14-33(17-19)26-23-20-10-3-4-11-21(20)35-27(23)30-24(29-26)18-8-6-13-28-16-18/h6,8,13,16,19H,1-5,7,9-12,14-15,17H2
InChIKeyZMPWSHMALDVBJZ-UHFFFAOYSA-N
XLogP5.33
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 16583393) is 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cncc(-c2nc(N3CCCC(c4nnc5n4CCCCC5)C3)c3c4c(sc3n2)CCCC4)c1.
What is the InChIKey of 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZMPWSHMALDVBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-2-12-22-31-32-25(34(22)15-5-1)19-9-7-14-33(17-19)26-23-20-10-3-4-11-21(20)35-27(23)30-24(29-26)18-8-6-13-28-16-18/h6,8,13,16,19H,1-5,7,9-12,14-15,17H2.
What are the key properties of 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 485.66 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 16583393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).