N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide

C20H27N5O4S2 — CID 42962710

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
SMILESO=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N5O4S2/c26-17(22-13-4-9-31(27,28)12-13)10-21-19-18-14-2-1-3-15(14)30-20(18)24-16(23-19)11-25-5-7-29-8-6-25/h13H,1-12H2,(H,22,26)(H,21,23,24)
InChIKeyWNTVTWIYNJIPCF-UHFFFAOYSA-N
MW465.60 g/mol
LogP0.73
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide (PubChem CID 42962710) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
PubChem CID42962710
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
SMILESO=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N5O4S2/c26-17(22-13-4-9-31(27,28)12-13)10-21-19-18-14-2-1-3-15(14)30-20(18)24-16(23-19)11-25-5-7-29-8-6-25/h13H,1-12H2,(H,22,26)(H,21,23,24)
InChIKeyWNTVTWIYNJIPCF-UHFFFAOYSA-N
XLogP0.73
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 9025543
N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 2547393
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299479
1-[4-[2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 60503135
N-(2-methylbutan-2-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8565367
N,N-dimethyl-2-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9339825
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 6601322
N-[(4-methoxyoxan-4-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133400037

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide (CID 42962710) is N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide is O=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide?
The InChIKey is WNTVTWIYNJIPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c26-17(22-13-4-9-31(27,28)12-13)10-21-19-18-14-2-1-3-15(14)30-20(18)24-16(23-19)11-25-5-7-29-8-6-25/h13H,1-12H2,(H,22,26)(H,21,23,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide has a molecular weight of 465.60 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide is sourced from PubChem (CID 42962710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).