(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

C22H23ClN4OS — CID 92891736

IUPAC(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
SMILESC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1Cl)CCN(C)C3
InChIInChI=1S/C22H23ClN4OS/c1-14-19-8-5-10-26(19)21-16(15-9-11-25(2)13-20(15)29-21)12-27(14)22(28)24-18-7-4-3-6-17(18)23/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyHZGQATGEJOWOHY-CQSZACIVSA-N
MW426.97 g/mol
LogP5.29
Rot. Bonds1

About (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

(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 (PubChem CID 92891736) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92891736
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name(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
SMILESC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1Cl)CCN(C)C3
InChIInChI=1S/C22H23ClN4OS/c1-14-19-8-5-10-26(19)21-16(15-9-11-25(2)13-20(15)29-21)12-27(14)22(28)24-18-7-4-3-6-17(18)23/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyHZGQATGEJOWOHY-CQSZACIVSA-N
XLogP5.29
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(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)-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
N-(2-chlorophenyl)-7-propan-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 20948088
(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
(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
(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
(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-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 92873552
(7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873220
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1Cl)CCN(C)C3.
What is the InChIKey of (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?
The InChIKey is HZGQATGEJOWOHY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-14-19-8-5-10-26(19)21-16(15-9-11-25(2)13-20(15)29-21)12-27(14)22(28)24-18-7-4-3-6-17(18)23/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,28)/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.97 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).