(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

C23H25N3O2S2 — CID 5152628

IUPAC(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
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c23)CS1
InChIInChI=1S/C23H25N3O2S2/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3
InChIKeyRHEPEKDYWDZCLZ-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.51
Rot. Bonds3

About (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

(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 (PubChem CID 5152628) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5152628
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name(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
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c23)CS1
InChIInChI=1S/C23H25N3O2S2/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3
InChIKeyRHEPEKDYWDZCLZ-UHFFFAOYSA-N
XLogP4.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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

(1-amino-7-methyl-5-morpholin-4-yl-8,9-dihydro-6H-thieno[2,3-c][2,7]naphthyridin-2-yl)-phenylmethanone
CID 39047303
(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
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-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
(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
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-N-(furan-2-ylmethyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 661594
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
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
3-amino-4-methyl-6-morpholin-4-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269064
(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 171987358
(3-amino-7-bromo-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 171987470

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c23)CS1.
What is the InChIKey of (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?
The InChIKey is RHEPEKDYWDZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 439.61 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).