N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C26H25ClN4O2S2 — CID 18849688

IUPACN-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-18-21(14-30)35-24-23(18)25(33)31(17-8-4-3-5-9-17)26(29-24)34-15-22(32)28-20-11-7-6-10-19(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,32)
InChIKeyWZLRRSSOJCLRIL-UHFFFAOYSA-N
MW525.10 g/mol
LogP5.60
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 18849688) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID18849688
Molecular FormulaC26H25ClN4O2S2
Molecular Weight525.10 g/mol
Exact Mass524.11
IUPAC NameN-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-18-21(14-30)35-24-23(18)25(33)31(17-8-4-3-5-9-17)26(29-24)34-15-22(32)28-20-11-7-6-10-19(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,32)
InChIKeyWZLRRSSOJCLRIL-UHFFFAOYSA-N
XLogP5.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849681
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
CID 18849739
N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849717
5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849699
2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4918158
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849722
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 35647985
ethyl 4-[[2-[[4-(4-ethoxyphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 18849789
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3867214

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 18849688) is N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is CC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is WZLRRSSOJCLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-18-21(14-30)35-24-23(18)25(33)31(17-8-4-3-5-9-17)26(29-24)34-15-22(32)28-20-11-7-6-10-19(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,32).
What are the key properties of N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 525.10 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 18849688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).