5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C28H29ClN8O3S — CID 58712758

IUPAC5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSc3nnnn3CCN(C)C)c2)cc1
InChIInChI=1S/C28H29ClN8O3S/c1-36(2)13-14-37-28(33-34-35-37)41-18-20-5-4-6-21(15-20)26(38)31-25-12-9-22(29)16-24(25)27(39)32-30-17-19-7-10-23(40-3)11-8-19/h4-12,15-17H,13-14,18H2,1-3H3,(H,31,38)(H,32,39)/b30-17+
InChIKeyMALNXHRNAWIIQK-OCSSWDANSA-N
MW593.11 g/mol
LogP4.21
Rot. Bonds12

About 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 58712758) has the molecular formula C28H29ClN8O3S and a molecular weight of 593.11 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID58712758
Molecular FormulaC28H29ClN8O3S
Molecular Weight593.11 g/mol
Exact Mass592.18
IUPAC Name5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSc3nnnn3CCN(C)C)c2)cc1
InChIInChI=1S/C28H29ClN8O3S/c1-36(2)13-14-37-28(33-34-35-37)41-18-20-5-4-6-21(15-20)26(38)31-25-12-9-22(29)16-24(25)27(39)32-30-17-19-7-10-23(40-3)11-8-19/h4-12,15-17H,13-14,18H2,1-3H3,(H,31,38)(H,32,39)/b30-17+
InChIKeyMALNXHRNAWIIQK-OCSSWDANSA-N
XLogP4.21
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.11
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
CID 66638503
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide
CID 77403292
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107408
5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108076
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637861
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 58712758) is 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSc3nnnn3CCN(C)C)c2)cc1.
What is the InChIKey of 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is MALNXHRNAWIIQK-OCSSWDANSA-N. The full InChI is InChI=1S/C28H29ClN8O3S/c1-36(2)13-14-37-28(33-34-35-37)41-18-20-5-4-6-21(15-20)26(38)31-25-12-9-22(29)16-24(25)27(39)32-30-17-19-7-10-23(40-3)11-8-19/h4-12,15-17H,13-14,18H2,1-3H3,(H,31,38)(H,32,39)/b30-17+.
What are the key properties of 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 593.11 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 58712758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).