1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone

C19H25N3OS2 — CID 2466894

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H25N3OS2/c1-11-7-12(2)9-22(8-11)16(23)10-24-18-17-14-5-4-6-15(14)25-19(17)21-13(3)20-18/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeyDBNXKPRIHSGHDA-TXEJJXNPSA-N
MW375.56 g/mol
LogP4.09
Rot. Bonds3

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone (PubChem CID 2466894) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
PubChem CID2466894
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H25N3OS2/c1-11-7-12(2)9-22(8-11)16(23)10-24-18-17-14-5-4-6-15(14)25-19(17)21-13(3)20-18/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeyDBNXKPRIHSGHDA-TXEJJXNPSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374006
N-cyclohexyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1180734
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7042413
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2696433
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149
1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 3197495

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone (CID 2466894) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone?
The InChIKey is DBNXKPRIHSGHDA-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-11-7-12(2)9-22(8-11)16(23)10-24-18-17-14-5-4-6-15(14)25-19(17)21-13(3)20-18/h11-12H,4-10H2,1-3H3/t11-,12+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone has a molecular weight of 375.56 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone is sourced from PubChem (CID 2466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).