2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol

C11H14N6OS — CID 25263286

IUPAC2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol
SMILESCNc1nc2sc(NCCO)nc2c2c1ncn2C
InChIInChI=1S/C11H14N6OS/c1-12-9-6-8(17(2)5-14-6)7-10(16-9)19-11(15-7)13-3-4-18/h5,18H,3-4H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyZNTISAYKMXPVAY-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.02
Rot. Bonds4

About 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol

2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol (PubChem CID 25263286) has the molecular formula C11H14N6OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol
PubChem CID25263286
Molecular FormulaC11H14N6OS
Molecular Weight278.34 g/mol
Exact Mass278.09
IUPAC Name2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol
SMILESCNc1nc2sc(NCCO)nc2c2c1ncn2C
InChIInChI=1S/C11H14N6OS/c1-12-9-6-8(17(2)5-14-6)7-10(16-9)19-11(15-7)13-3-4-18/h5,18H,3-4H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyZNTISAYKMXPVAY-UHFFFAOYSA-N
XLogP1.02
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11336070
N,12-dimethyl-4-(methylsulfanyl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11448486
N,12-dimethyl-4-(piperidin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083898
4-methanesulfonyl-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083902
N,12-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263287
N,12-dimethyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263288
N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263289
N-cyclopentyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263290
2-[(2-{[4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)amino]ethan-1-ol
CID 25263293
4-N,8-N,12-trimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
CID 25263284
N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 21083908
N-phenyl-7-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 127044681

Frequently Asked Questions

What is the IUPAC name of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol?
The IUPAC name of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol (CID 25263286) is 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol?
The canonical SMILES for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol is CNc1nc2sc(NCCO)nc2c2c1ncn2C.
What is the InChIKey of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol?
The InChIKey is ZNTISAYKMXPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS/c1-12-9-6-8(17(2)5-14-6)7-10(16-9)19-11(15-7)13-3-4-18/h5,18H,3-4H2,1-2H3,(H,12,16)(H,13,15).
What are the key properties of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol?
2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol has a molecular weight of 278.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]ethanol is sourced from PubChem (CID 25263286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).