(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C24H28N4OS — CID 93058504

IUPAC(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2C)c1C
InChIInChI=1S/C24H28N4OS/c1-15-7-5-8-20(16(15)2)25-24(29)28-13-19-18-10-12-26(4)14-22(18)30-23(19)27-11-6-9-21(27)17(28)3/h5-9,11,17H,10,12-14H2,1-4H3,(H,25,29)/t17-/m1/s1
InChIKeyUZRGZHJDTMKHGZ-QGZVFWFLSA-N
MW420.58 g/mol
LogP5.25
Rot. Bonds1

About (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 93058504) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID93058504
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2C)c1C
InChIInChI=1S/C24H28N4OS/c1-15-7-5-8-20(16(15)2)25-24(29)28-13-19-18-10-12-26(4)14-22(18)30-23(19)27-11-6-9-21(27)17(28)3/h5-9,11,17H,10,12-14H2,1-4H3,(H,25,29)/t17-/m1/s1
InChIKeyUZRGZHJDTMKHGZ-QGZVFWFLSA-N
XLogP5.25
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

(7R)-N-(2-chlorophenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891736
7-methyl-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340799
(7R)-N-(3-chloro-2-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98317695
N-(2,5-dimethylphenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53007475
(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873560
ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92749824
(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891711
(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058724
(7S)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058683
N-(3,4-dimethylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340794
(7R)-N-(3-chloro-4-methylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873538
7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028862

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 93058504) is (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2C)c1C.
What is the InChIKey of (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is UZRGZHJDTMKHGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-15-7-5-8-20(16(15)2)25-24(29)28-13-19-18-10-12-26(4)14-22(18)30-23(19)27-11-6-9-21(27)17(28)3/h5-9,11,17H,10,12-14H2,1-4H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(2,3-dimethylphenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 93058504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).