[2-[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]methanol

C18H19N5OS — CID 25093438

IUPAC[2-[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]methanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4ccccc4CO)sc3n12
InChIInChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-7-6-19)22-14-8-15(25-18(14)23(11)17)13-5-3-2-4-12(13)10-24/h2-5,8-9,24H,6-7,10,19H2,1H3,(H,20,22)
InChIKeyXGFBARHKTYXMCA-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.78
Rot. Bonds5

About [2-[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]methanol

[2-[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]methanol (PubChem CID 25093438) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is [2-[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]methanol.

Molecular Properties

Compound Name[2-[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]methanol
PubChem CID25093438
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name[2-[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]methanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4ccccc4CO)sc3n12
InChIInChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-7-6-19)22-14-8-15(25-18(14)23(11)17)13-5-3-2-4-12(13)10-24/h2-5,8-9,24H,6-7,10,19H2,1H3,(H,20,22)
InChIKeyXGFBARHKTYXMCA-UHFFFAOYSA-N
XLogP2.78
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[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]methanol?
The IUPAC name of [2-[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]methanol (CID 25093438) is [2-[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]methanol.
What is the SMILES notation for [2-[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]methanol?
The canonical SMILES for [2-[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]methanol is Cc1cnc2c(NCCN)nc3cc(-c4ccccc4CO)sc3n12.
What is the InChIKey of [2-[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]methanol?
The InChIKey is XGFBARHKTYXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-7-6-19)22-14-8-15(25-18(14)23(11)17)13-5-3-2-4-12(13)10-24/h2-5,8-9,24H,6-7,10,19H2,1H3,(H,20,22).
What are the key properties of [2-[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]methanol?
[2-[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]methanol has a molecular weight of 353.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[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]methanol is sourced from PubChem (CID 25093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).