10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C17H23N3S — CID 56727379

IUPAC10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCc1nc(N2CCCC(C)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H23N3S/c1-3-14-18-16(20-9-5-6-11(2)10-20)15-12-7-4-8-13(12)21-17(15)19-14/h11H,3-10H2,1-2H3
InChIKeyRAROGRDPTSYTLX-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.98
Rot. Bonds2

About 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 56727379) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID56727379
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCc1nc(N2CCCC(C)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H23N3S/c1-3-14-18-16(20-9-5-6-11(2)10-20)15-12-7-4-8-13(12)21-17(15)19-14/h11H,3-10H2,1-2H3
InChIKeyRAROGRDPTSYTLX-UHFFFAOYSA-N
XLogP3.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 50945640
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
CID 70846414
(3S)-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxylate
CID 2509834
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 25353726
4-[[12-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 98606554
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 56727379) is 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is CCc1nc(N2CCCC(C)C2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is RAROGRDPTSYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-14-18-16(20-9-5-6-11(2)10-20)15-12-7-4-8-13(12)21-17(15)19-14/h11H,3-10H2,1-2H3.
What are the key properties of 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 301.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 56727379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).