10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H23N3O2S — CID 155945305

IUPAC10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCC1CN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CCO1
InChIInChI=1S/C17H23N3O2S/c1-2-4-11-9-20(7-8-22-11)10-14-18-16(21)15-12-5-3-6-13(12)23-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)
InChIKeySFPKNYHBSSJVQG-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.47
Rot. Bonds4

About 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 155945305) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID155945305
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCC1CN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CCO1
InChIInChI=1S/C17H23N3O2S/c1-2-4-11-9-20(7-8-22-11)10-14-18-16(21)15-12-5-3-6-13(12)23-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)
InChIKeySFPKNYHBSSJVQG-UHFFFAOYSA-N
XLogP2.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41112326
10-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25362819
N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
CID 46820700
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 2461099
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 111332189
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419051
2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47007184
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795

Frequently Asked Questions

What is the IUPAC name of 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 155945305) is 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCCC1CN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CCO1.
What is the InChIKey of 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is SFPKNYHBSSJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-4-11-9-20(7-8-22-11)10-14-18-16(21)15-12-5-3-6-13(12)23-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21).
What are the key properties of 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 333.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 155945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).