1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol

C19H21N5OS — CID 20823946

IUPAC1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccc(C(C)O)c4)sc3n12
InChIInChI=1S/C19H21N5OS/c1-11-10-22-18-17(21-7-6-20)23-15-9-16(26-19(15)24(11)18)14-5-3-4-13(8-14)12(2)25/h3-5,8-10,12,25H,6-7,20H2,1-2H3,(H,21,23)
InChIKeyQUERRESFTHXWCE-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol

1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol (PubChem CID 20823946) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
PubChem CID20823946
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccc(C(C)O)c4)sc3n12
InChIInChI=1S/C19H21N5OS/c1-11-10-22-18-17(21-7-6-20)23-15-9-16(26-19(15)24(11)18)14-5-3-4-13(8-14)12(2)25/h3-5,8-10,12,25H,6-7,20H2,1-2H3,(H,21,23)
InChIKeyQUERRESFTHXWCE-UHFFFAOYSA-N
XLogP3.34
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

Ikk-IN-3
CID 10215156
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethan-1-ol
CID 20823993
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
2-[(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)amino]acetamide
CID 23657350
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The IUPAC name of 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol (CID 20823946) is 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol is Cc1cnc2c(NCCN)nc3cc(-c4cccc(C(C)O)c4)sc3n12.
What is the InChIKey of 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The InChIKey is QUERRESFTHXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-11-10-22-18-17(21-7-6-20)23-15-9-16(26-19(15)24(11)18)14-5-3-4-13(8-14)12(2)25/h3-5,8-10,12,25H,6-7,20H2,1-2H3,(H,21,23).
What are the key properties of 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol has a molecular weight of 367.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol is sourced from PubChem (CID 20823946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).