8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

C21H24ClN5O2S — CID 126842537

IUPAC8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCc1csc(C2NCCN3C(c4cccc(Cl)c4)C4C(=O)N(C)C(=O)N(C)C4C23)n1
InChIInChI=1S/C21H24ClN5O2S/c1-11-10-30-19(24-11)15-18-17-14(20(28)26(3)21(29)25(17)2)16(27(18)8-7-23-15)12-5-4-6-13(22)9-12/h4-6,9-10,14-18,23H,7-8H2,1-3H3
InChIKeyLFXZYULHDIKSET-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.68
Rot. Bonds2

About 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (PubChem CID 126842537) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.

Molecular Properties

Compound Name8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
PubChem CID126842537
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCc1csc(C2NCCN3C(c4cccc(Cl)c4)C4C(=O)N(C)C(=O)N(C)C4C23)n1
InChIInChI=1S/C21H24ClN5O2S/c1-11-10-30-19(24-11)15-18-17-14(20(28)26(3)21(29)25(17)2)16(27(18)8-7-23-15)12-5-4-6-13(22)9-12/h4-6,9-10,14-18,23H,7-8H2,1-3H3
InChIKeyLFXZYULHDIKSET-UHFFFAOYSA-N
XLogP2.68
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione with MolForge

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Related Compounds

US10710967, Example 237
CID 155883453
3,5-Dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842526
3,5-Dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842525
(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134807313
N-(3-chlorobenzyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}propanamide
CID 42213198
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56855974
8-(3-Chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 76285307
(3S,7S,8aS)-3-(4-chlorobenzyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56858759
(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 58678798
N-[(3R,4R)-1-acetyl-4-[(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)amino]piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68300187
(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 163890507
5-(4-Chlorophenyl)-5-ethyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]imidazolidine-2,4-dione
CID 47037814

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The IUPAC name of 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (CID 126842537) is 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.
What is the SMILES notation for 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The canonical SMILES for 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is Cc1csc(C2NCCN3C(c4cccc(Cl)c4)C4C(=O)N(C)C(=O)N(C)C4C23)n1.
What is the InChIKey of 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The InChIKey is LFXZYULHDIKSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-11-10-30-19(24-11)15-18-17-14(20(28)26(3)21(29)25(17)2)16(27(18)8-7-23-15)12-5-4-6-13(22)9-12/h4-6,9-10,14-18,23H,7-8H2,1-3H3.
What are the key properties of 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione has a molecular weight of 445.98 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is sourced from PubChem (CID 126842537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).