N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C26H26ClN5O2S — CID 16859734

IUPACN-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCCCN(Cc1ccccc1)C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
InChIInChI=1S/C26H26ClN5O2S/c1-2-3-12-30(16-18-8-5-4-6-9-18)23(33)14-21-17-35-26-29-24-22(25(34)31(21)26)15-28-32(24)20-11-7-10-19(27)13-20/h4-11,13,15,21H,2-3,12,14,16-17H2,1H3
InChIKeyIGHPBRYLMWMAPH-UHFFFAOYSA-N
MW508.05 g/mol
LogP5.10
Rot. Bonds8

About N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16859734) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
PubChem CID16859734
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC NameN-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCCCN(Cc1ccccc1)C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
InChIInChI=1S/C26H26ClN5O2S/c1-2-3-12-30(16-18-8-5-4-6-9-18)23(33)14-21-17-35-26-29-24-22(25(34)31(21)26)15-28-32(24)20-11-7-10-19(27)13-20/h4-11,13,15,21H,2-3,12,14,16-17H2,1H3
InChIKeyIGHPBRYLMWMAPH-UHFFFAOYSA-N
XLogP5.10
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide with MolForge

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Related Compounds

N,N-dibenzyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859735
N-butyl-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-phenylacetamide
CID 16860275
6-(3-chlorophenyl)-12-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859754
12-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(3-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859747
6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859748
N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859942
2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide
CID 51511901
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyphenyl)acetamide
CID 16859856
2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
CID 16859935
N-benzyl-2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860025

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The IUPAC name of N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16859734) is N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.
What is the SMILES notation for N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The canonical SMILES for N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is CCCCN(Cc1ccccc1)C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21.
What is the InChIKey of N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The InChIKey is IGHPBRYLMWMAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-2-3-12-30(16-18-8-5-4-6-9-18)23(33)14-21-17-35-26-29-24-22(25(34)31(21)26)15-28-32(24)20-11-7-10-19(27)13-20/h4-11,13,15,21H,2-3,12,14,16-17H2,1H3.
What are the key properties of N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 508.05 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16859734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).