2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol

C19H24N4O2S — CID 23850344

IUPAC2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol
SMILESCCCc1nc2c(sc3ncnc(NCCO)c32)c2c1COC(C)(C)C2
InChIInChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)16-15(23-13)14-17(20-6-7-24)21-10-22-18(14)26-16/h10,24H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyZEKFNSFKORISPH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.45
Rot. Bonds5

About 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol

2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol (PubChem CID 23850344) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol
PubChem CID23850344
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol
SMILESCCCc1nc2c(sc3ncnc(NCCO)c32)c2c1COC(C)(C)C2
InChIInChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)16-15(23-13)14-17(20-6-7-24)21-10-22-18(14)26-16/h10,24H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyZEKFNSFKORISPH-UHFFFAOYSA-N
XLogP3.45
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol
CID 3700343
4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 3447905
(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
CID 23936168
(2S)-1-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]amino]propan-2-ol
CID 2018868
N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
CID 1386483
N-(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4528695
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 1385345
N'-(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 3301343
(2R)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]butan-1-ol
CID 7707460
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1002006
2-[(4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)-(2-hydroxyethyl)amino]ethanol
CID 3630886
3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
CID 3654947

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol?
The IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol (CID 23850344) is 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol.
What is the SMILES notation for 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol?
The canonical SMILES for 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol is CCCc1nc2c(sc3ncnc(NCCO)c32)c2c1COC(C)(C)C2.
What is the InChIKey of 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol?
The InChIKey is ZEKFNSFKORISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)16-15(23-13)14-17(20-6-7-24)21-10-22-18(14)26-16/h10,24H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol?
2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol has a molecular weight of 372.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol is sourced from PubChem (CID 23850344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).