3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

C20H23N5O3S2 — CID 3791228

IUPAC3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4nccs4)c(N)c23)CO1
InChIInChI=1S/C20H23N5O3S2/c1-20(2)9-11-12(10-28-20)16(25-4-6-27-7-5-25)23-18-13(11)14(21)15(30-18)17(26)24-19-22-3-8-29-19/h3,8H,4-7,9-10,21H2,1-2H3,(H,22,24,26)
InChIKeyCXKRRIBELVXXPO-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 3791228) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID3791228
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4nccs4)c(N)c23)CO1
InChIInChI=1S/C20H23N5O3S2/c1-20(2)9-11-12(10-28-20)16(25-4-6-27-7-5-25)23-18-13(11)14(21)15(30-18)17(26)24-19-22-3-8-29-19/h3,8H,4-7,9-10,21H2,1-2H3,(H,22,24,26)
InChIKeyCXKRRIBELVXXPO-UHFFFAOYSA-N
XLogP3.28
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide with MolForge

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Related Compounds

(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
CID 4905090
3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 69279886
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2964834
5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-phenylfuran-2-carboxamide
CID 5244454
1-amino-5-morpholin-4-yl-N-pyridin-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 2984911
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dithia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 5152628
4,4,15-trimethyl-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),15-pentaen-13-one
CID 135402533
methyl 2-[(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)sulfanyl]butanoate
CID 4555974
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 1090721
1-amino-N-(4-chlorophenyl)-7-methyl-5-morpholin-4-yl-8,9-dihydro-6H-thieno[2,3-c][2,7]naphthyridine-2-carboxamide
CID 39035691
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
ethyl (2R)-2-[(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)sulfanyl]propanoate
CID 1244912

Frequently Asked Questions

What is the IUPAC name of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The IUPAC name of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 3791228) is 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4nccs4)c(N)c23)CO1.
What is the InChIKey of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is CXKRRIBELVXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-20(2)9-11-12(10-28-20)16(25-4-6-27-7-5-25)23-18-13(11)14(21)15(30-18)17(26)24-19-22-3-8-29-19/h3,8H,4-7,9-10,21H2,1-2H3,(H,22,24,26).
What are the key properties of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is sourced from PubChem (CID 3791228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).