N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C21H24N6O3S — CID 42023980

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(C)c1
InChIInChI=1S/C21H24N6O3S/c1-14-4-9-18(15(2)12-14)30-11-10-22-20(29)16-5-7-17(8-6-16)23-19(28)13-31-21-24-25-26-27(21)3/h4-9,12H,10-11,13H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyPPFAHCZAIHKDMH-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.37
Rot. Bonds9

About N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 42023980) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID42023980
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(C)c1
InChIInChI=1S/C21H24N6O3S/c1-14-4-9-18(15(2)12-14)30-11-10-22-20(29)16-5-7-17(8-6-16)23-19(28)13-31-21-24-25-26-27(21)3/h4-9,12H,10-11,13H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyPPFAHCZAIHKDMH-UHFFFAOYSA-N
XLogP2.37
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.37
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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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617556
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
ethyl 4-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19643359
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 24621532
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24610138
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 124726343
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 8580736

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 42023980) is N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is Cc1ccc(OCCNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is PPFAHCZAIHKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-14-4-9-18(15(2)12-14)30-11-10-22-20(29)16-5-7-17(8-6-16)23-19(28)13-31-21-24-25-26-27(21)3/h4-9,12H,10-11,13H2,1-3H3,(H,22,29)(H,23,28).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 440.53 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 42023980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).