3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

C24H30ClN7O2S — CID 15956703

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)NCCCN(C)C)cc2Cl)c(C)c1
InChIInChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)
InChIKeyOXTPSDDMJCCDJL-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.65
Rot. Bonds10

About 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (PubChem CID 15956703) has the molecular formula C24H30ClN7O2S and a molecular weight of 516.07 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
PubChem CID15956703
Molecular FormulaC24H30ClN7O2S
Molecular Weight516.07 g/mol
Exact Mass515.19
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)NCCCN(C)C)cc2Cl)c(C)c1
InChIInChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)
InChIKeyOXTPSDDMJCCDJL-UHFFFAOYSA-N
XLogP3.65
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (CID 15956703) is 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)NCCCN(C)C)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is OXTPSDDMJCCDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33).
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 516.07 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 15956703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).