12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C16H21N5OS — CID 94183797

IUPAC12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC[C@H]1CCCN(Cc2nnc3n(C)c(=O)c4sccc4n23)C1
InChIInChI=1S/C16H21N5OS/c1-3-11-5-4-7-20(9-11)10-13-17-18-16-19(2)15(22)14-12(21(13)16)6-8-23-14/h6,8,11H,3-5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyNHFRZDHKFPJYFI-NSHDSACASA-N
MW331.45 g/mol
LogP2.26
Rot. Bonds3

About 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 94183797) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID94183797
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC[C@H]1CCCN(Cc2nnc3n(C)c(=O)c4sccc4n23)C1
InChIInChI=1S/C16H21N5OS/c1-3-11-5-4-7-20(9-11)10-13-17-18-16-19(2)15(22)14-12(21(13)16)6-8-23-14/h6,8,11H,3-5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyNHFRZDHKFPJYFI-NSHDSACASA-N
XLogP2.26
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 94183797) is 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC[C@H]1CCCN(Cc2nnc3n(C)c(=O)c4sccc4n23)C1.
What is the InChIKey of 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is NHFRZDHKFPJYFI-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-11-5-4-7-20(9-11)10-13-17-18-16-19(2)15(22)14-12(21(13)16)6-8-23-14/h6,8,11H,3-5,7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 331.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-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 94183797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).