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

C29H29FN4OS — CID 53007475

IUPACN-(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
SMILESCc1ccc(C)c(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN4OS/c1-18-6-7-19(2)24(15-18)31-29(35)34-16-23-22-12-14-32(3)17-26(22)36-28(23)33-13-4-5-25(33)27(34)20-8-10-21(30)11-9-20/h4-11,13,15,27H,12,14,16-17H2,1-3H3,(H,31,35)
InChIKeyVPOZESGITQLCHC-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.42
Rot. Bonds2

About 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

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 (PubChem CID 53007475) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53007475
Molecular FormulaC29H29FN4OS
Molecular Weight500.64 g/mol
Exact Mass500.20
IUPAC NameN-(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
SMILESCc1ccc(C)c(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN4OS/c1-18-6-7-19(2)24(15-18)31-29(35)34-16-23-22-12-14-32(3)17-26(22)36-28(23)33-13-4-5-25(33)27(34)20-8-10-21(30)11-9-20/h4-11,13,15,27H,12,14,16-17H2,1-3H3,(H,31,35)
InChIKeyVPOZESGITQLCHC-UHFFFAOYSA-N
XLogP6.42
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058754
N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028923
7-(4-fluorophenyl)-N-(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 53028865
(7R)-N-(2-chloro-4-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 98317665
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
(7R)-N-(2,4-difluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749572
N-(3-fluorophenyl)-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 53028852
(7S)-N-(3-fluorophenyl)-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 93058631
(7S)-N-(2-fluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749569
N-[(4-fluorophenyl)methyl]-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 53028851
(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058537
(7R)-N-(2,5-dimethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3C2c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is VPOZESGITQLCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4OS/c1-18-6-7-19(2)24(15-18)31-29(35)34-16-23-22-12-14-32(3)17-26(22)36-28(23)33-13-4-5-25(33)27(34)20-8-10-21(30)11-9-20/h4-11,13,15,27H,12,14,16-17H2,1-3H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 500.64 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53007475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).