8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C22H23N5O2S2 — CID 93072029

IUPAC8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESC[C@@H]1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3sccc3n12
InChIInChI=1S/C22H23N5O2S2/c1-15-7-5-6-11-25(15)18(28)14-31-22-24-23-21-26(13-16-8-3-2-4-9-16)20(29)19-17(27(21)22)10-12-30-19/h2-4,8-10,12,15H,5-7,11,13-14H2,1H3/t15-/m1/s1
InChIKeyBEKBQGOPTRALBH-OAHLLOKOSA-N
MW453.59 g/mol
LogP3.65
Rot. Bonds5

About 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 93072029) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID93072029
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESC[C@@H]1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3sccc3n12
InChIInChI=1S/C22H23N5O2S2/c1-15-7-5-6-11-25(15)18(28)14-31-22-24-23-21-26(13-16-8-3-2-4-9-16)20(29)19-17(27(21)22)10-12-30-19/h2-4,8-10,12,15H,5-7,11,13-14H2,1H3/t15-/m1/s1
InChIKeyBEKBQGOPTRALBH-OAHLLOKOSA-N
XLogP3.65
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 93072029) is 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is C[C@@H]1CCCCN1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3sccc3n12.
What is the InChIKey of 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is BEKBQGOPTRALBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-15-7-5-6-11-25(15)18(28)14-31-22-24-23-21-26(13-16-8-3-2-4-9-16)20(29)19-17(27(21)22)10-12-30-19/h2-4,8-10,12,15H,5-7,11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 453.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-12-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 93072029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).