N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

C22H21N3O5S — CID 4513307

IUPACN-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C22H21N3O5S/c1-28-18-10-4-5-11-19(18)30-14-21(27)24-25-22(31)23-20(26)13-29-17-12-6-8-15-7-2-3-9-16(15)17/h2-12H,13-14H2,1H3,(H,24,27)(H2,23,25,26,31)
InChIKeyIKGBEJCMISHDAX-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.33
Rot. Bonds7

About N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 4513307) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID4513307
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C22H21N3O5S/c1-28-18-10-4-5-11-19(18)30-14-21(27)24-25-22(31)23-20(26)13-29-17-12-6-8-15-7-2-3-9-16(15)17/h2-12H,13-14H2,1H3,(H,24,27)(H2,23,25,26,31)
InChIKeyIKGBEJCMISHDAX-UHFFFAOYSA-N
XLogP2.33
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4512986
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
N'-[2-(2-methoxyphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 3480178
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
1-[(2-naphthalen-1-yloxyacetyl)amino]-3-propylthiourea
CID 40648338
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N'-acetyl-2-naphthalen-1-yloxyacetohydrazide
CID 922179

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 4513307) is N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is COc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12.
What is the InChIKey of N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is IKGBEJCMISHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-28-18-10-4-5-11-19(18)30-14-21(27)24-25-22(31)23-20(26)13-29-17-12-6-8-15-7-2-3-9-16(15)17/h2-12H,13-14H2,1H3,(H,24,27)(H2,23,25,26,31).
What are the key properties of N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 439.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 4513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).