2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide

C26H25Cl2N7O3S — CID 174693805

IUPAC2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide
SMILESCOc1ccc(NC(=S)NCCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)cc1
InChIInChI=1S/C26H25Cl2N7O3S/c1-37-19-10-8-18(9-11-19)31-25(39)30-14-4-13-29-24(36)16-26(32-34-35-33-26)20-5-2-3-6-22(20)38-23-12-7-17(27)15-21(23)28/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,29,36)(H2,30,31,39)
InChIKeySDSODWPLYDFYCM-UHFFFAOYSA-N
MW586.51 g/mol
LogP6.66
Rot. Bonds11

About 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide

2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide (PubChem CID 174693805) has the molecular formula C26H25Cl2N7O3S and a molecular weight of 586.51 g/mol. Its IUPAC name is 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide
PubChem CID174693805
Molecular FormulaC26H25Cl2N7O3S
Molecular Weight586.51 g/mol
Exact Mass585.11
IUPAC Name2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide
SMILESCOc1ccc(NC(=S)NCCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)cc1
InChIInChI=1S/C26H25Cl2N7O3S/c1-37-19-10-8-18(9-11-19)31-25(39)30-14-4-13-29-24(36)16-26(32-34-35-33-26)20-5-2-3-6-22(20)38-23-12-7-17(27)15-21(23)28/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,29,36)(H2,30,31,39)
InChIKeySDSODWPLYDFYCM-UHFFFAOYSA-N
XLogP6.66
TPSA121.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 174706595
2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide
CID 174693736
5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
CID 142635732
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
CID 142635714
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide?
The IUPAC name of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide (CID 174693805) is 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide.
What is the SMILES notation for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide?
The canonical SMILES for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide is COc1ccc(NC(=S)NCCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)cc1.
What is the InChIKey of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide?
The InChIKey is SDSODWPLYDFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O3S/c1-37-19-10-8-18(9-11-19)31-25(39)30-14-4-13-29-24(36)16-26(32-34-35-33-26)20-5-2-3-6-22(20)38-23-12-7-17(27)15-21(23)28/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,29,36)(H2,30,31,39).
What are the key properties of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide?
2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide has a molecular weight of 586.51 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide is sourced from PubChem (CID 174693805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).