3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide

C18H25N3O3S — CID 123970883

IUPAC3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide
SMILESCCCC(CC)Oc1ncnc2sc3c(c12)C(CC(O)C(N)=O)CC3
InChIInChI=1S/C18H25N3O3S/c1-3-5-11(4-2)24-17-15-14-10(8-12(22)16(19)23)6-7-13(14)25-18(15)21-9-20-17/h9-12,22H,3-8H2,1-2H3,(H2,19,23)
InChIKeyJLFBGHHSKQTSKM-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.91
Rot. Bonds8

About 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide

3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide (PubChem CID 123970883) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide.

Molecular Properties

Compound Name3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide
PubChem CID123970883
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide
SMILESCCCC(CC)Oc1ncnc2sc3c(c12)C(CC(O)C(N)=O)CC3
InChIInChI=1S/C18H25N3O3S/c1-3-5-11(4-2)24-17-15-14-10(8-12(22)16(19)23)6-7-13(14)25-18(15)21-9-20-17/h9-12,22H,3-8H2,1-2H3,(H2,19,23)
InChIKeyJLFBGHHSKQTSKM-UHFFFAOYSA-N
XLogP2.91
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide 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

(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
2-hydroxy-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 77412650
(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 86344886
2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 123924775
tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 142615818
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098
1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
CID 158138148
(2S)-1-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
CID 86345067
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethane-1,1-diol
CID 123726625
2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
CID 123407817

Frequently Asked Questions

What is the IUPAC name of 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide?
The IUPAC name of 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide (CID 123970883) is 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide.
What is the SMILES notation for 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide?
The canonical SMILES for 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide is CCCC(CC)Oc1ncnc2sc3c(c12)C(CC(O)C(N)=O)CC3.
What is the InChIKey of 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide?
The InChIKey is JLFBGHHSKQTSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-5-11(4-2)24-17-15-14-10(8-12(22)16(19)23)6-7-13(14)25-18(15)21-9-20-17/h9-12,22H,3-8H2,1-2H3,(H2,19,23).
What are the key properties of 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide?
3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide has a molecular weight of 363.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide is sourced from PubChem (CID 123970883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).