ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C37H51N11S2 — CID 144555923

IUPACethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12
InChIInChI=1S/C19H27N5S.C16H18N6S.C2H6/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-2/h10-11,14H,6-9H2,1-5H3,(H,21,22);5-7H,8H2,1-4H3,(H,18,20);1-2H3
InChIKeyXSCCBNIACNEUHW-UHFFFAOYSA-N
MW714.03 g/mol
LogP8.26
Rot. Bonds6

About ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 144555923) has the molecular formula C37H51N11S2 and a molecular weight of 714.03 g/mol. Its IUPAC name is ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Nameethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID144555923
Molecular FormulaC37H51N11S2
Molecular Weight714.03 g/mol
Exact Mass713.38
IUPAC Nameethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12
InChIInChI=1S/C19H27N5S.C16H18N6S.C2H6/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-2/h10-11,14H,6-9H2,1-5H3,(H,21,22);5-7H,8H2,1-4H3,(H,18,20);1-2H3
InChIKeyXSCCBNIACNEUHW-UHFFFAOYSA-N
XLogP8.26
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.03
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine 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

N-methyl-N-piperidin-4-yl-2-[7-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine;hydrochloride
CID 156310675
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 166635401
2-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
CID 137077444
7-methyl-6-(2-methylpyrazol-3-yl)-2-pyridin-4-yl-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89596359
4-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 57414239
7-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-phenyl-2H-tetrazol-2-yl)methyl]-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19617252
9-(Difluoromethyl)-2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidin-2-YL]-7-methylpyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 135623949
10-[2-[4-[2-Fluoro-5-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129438
N-methyl-N-piperidin-4-yl-2-[7-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
CID 149661715
2-(8-Fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-5-[2-[4-[2-(4-fluoro-2-methylindazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidin-2-yl]piperidin-4-yl]thieno[2,3-d][1,3]thiazole
CID 162432931
6-[5-[2-[4-[5-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]piperidin-2-yl]piperidin-4-yl]thieno[2,3-d][1,3]thiazol-2-yl]-4-fluoro-2-methyl-1,3-benzothiazole
CID 162433008
2-(2,8-Dimethylimidazo[1,2-a]pyridin-6-yl)-5-[2-[4-[2-(4-fluoro-2-methylindazol-6-yl)thieno[2,3-c]pyrazol-5-yl]piperidin-2-yl]piperidin-4-yl]thieno[3,2-c]pyrazole
CID 166922968

Frequently Asked Questions

What is the IUPAC name of ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 144555923) is ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12.
What is the InChIKey of ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is XSCCBNIACNEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.C16H18N6S.C2H6/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-2/h10-11,14H,6-9H2,1-5H3,(H,21,22);5-7H,8H2,1-4H3,(H,18,20);1-2H3.
What are the key properties of ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 714.03 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 144555923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).