2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide

C25H20ClN3O2S — CID 70344460

IUPAC2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1
InChIInChI=1S/C25H20ClN3O2S/c26-20-4-1-3-17(13-20)14-23(30)27-21-8-6-18(7-9-21)24(31)29-16-22-5-2-11-28(22)15-19-10-12-32-25(19)29/h1-13H,14-16H2,(H,27,30)
InChIKeyCUAQIIPIXZRFAU-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.59
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide

2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide (PubChem CID 70344460) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
PubChem CID70344460
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1
InChIInChI=1S/C25H20ClN3O2S/c26-20-4-1-3-17(13-20)14-23(30)27-21-8-6-18(7-9-21)24(31)29-16-22-5-2-11-28(22)15-19-10-12-32-25(19)29/h1-13H,14-16H2,(H,27,30)
InChIKeyCUAQIIPIXZRFAU-UHFFFAOYSA-N
XLogP5.59
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide with MolForge

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Related Compounds

2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70344850
4-[[2-(3-chlorophenyl)acetyl]amino]benzamide
CID 56922735
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
2-(3-chlorophenyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 76945550
N-[4-[[2-(3-chlorophenyl)acetyl]amino]phenyl]-2-cyanoacetamide
CID 108922593
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
CID 70344744
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
2-(3-chlorophenyl)-N-quinoxalin-6-ylacetamide
CID 110723735
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
N-[3-(chloromethyl)phenyl]-2-(3-chlorophenyl)acetamide
CID 113270904
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide (CID 70344460) is 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide?
The InChIKey is CUAQIIPIXZRFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c26-20-4-1-3-17(13-20)14-23(30)27-21-8-6-18(7-9-21)24(31)29-16-22-5-2-11-28(22)15-19-10-12-32-25(19)29/h1-13H,14-16H2,(H,27,30).
What are the key properties of 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide?
2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide is sourced from PubChem (CID 70344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).