5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C22H27N5O2S3 — CID 24558289

IUPAC5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C22H27N5O2S3/c23-21-20-16-7-3-1-4-8-17(16)31-22(20)26-18(25-21)14-30-19-10-9-15(13-24-19)32(28,29)27-11-5-2-6-12-27/h9-10,13H,1-8,11-12,14H2,(H2,23,25,26)
InChIKeyZMIJVIIDVZKLNR-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.40
Rot. Bonds5

About 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 24558289) has the molecular formula C22H27N5O2S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID24558289
Molecular FormulaC22H27N5O2S3
Molecular Weight489.69 g/mol
Exact Mass489.13
IUPAC Name5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C22H27N5O2S3/c23-21-20-16-7-3-1-4-8-17(16)31-22(20)26-18(25-21)14-30-19-10-9-15(13-24-19)32(28,29)27-11-5-2-6-12-27/h9-10,13H,1-8,11-12,14H2,(H2,23,25,26)
InChIKeyZMIJVIIDVZKLNR-UHFFFAOYSA-N
XLogP4.40
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24578584
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 41477281
5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 25463630
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17454913
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 60561377
N-[5-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 30389462

Frequently Asked Questions

What is the IUPAC name of 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 24558289) is 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is Nc1nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sc3c(c12)CCCCC3.
What is the InChIKey of 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is ZMIJVIIDVZKLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S3/c23-21-20-16-7-3-1-4-8-17(16)31-22(20)26-18(25-21)14-30-19-10-9-15(13-24-19)32(28,29)27-11-5-2-6-12-27/h9-10,13H,1-8,11-12,14H2,(H2,23,25,26).
What are the key properties of 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 489.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 24558289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).