2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C20H27N5OS2 — CID 1437771

IUPAC2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1C
InChIInChI=1S/C20H27N5OS2/c1-11(2)17-21-19-16(13(4)14(5)28-19)18-22-23-20(25(17)18)27-10-15(26)24-9-7-6-8-12(24)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyJDNCCPDKCTYUFB-LBPRGKRZSA-N
MW417.60 g/mol
LogP4.57
Rot. Bonds4

About 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 1437771) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID1437771
Molecular FormulaC20H27N5OS2
Molecular Weight417.60 g/mol
Exact Mass417.17
IUPAC Name2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1C
InChIInChI=1S/C20H27N5OS2/c1-11(2)17-21-19-16(13(4)14(5)28-19)18-22-23-20(25(17)18)27-10-15(26)24-9-7-6-8-12(24)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyJDNCCPDKCTYUFB-LBPRGKRZSA-N
XLogP4.57
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440762
N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]-2-methylpropanehydrazide
CID 3204029
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 3221525
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 3204043
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1463213
2-[[(13S)-13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1466002
N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 3203987
2-[[(13R)-7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440152
2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206510
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3218869
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3203995
1-[(3R)-3-methylpiperidin-1-yl]-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465964

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 1437771) is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1C.
What is the InChIKey of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is JDNCCPDKCTYUFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-11(2)17-21-19-16(13(4)14(5)28-19)18-22-23-20(25(17)18)27-10-15(26)24-9-7-6-8-12(24)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 417.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1437771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).