N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C21H24N2O4S — CID 18901255

IUPACN-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C21H24N2O4S/c1-13(20(24)23-18-12-16(26-2)9-10-19(18)27-3)28-17-6-4-5-15(11-17)22-21(25)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVDJUWCTVZCPJMI-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.17
Rot. Bonds8

About N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18901255) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID18901255
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C21H24N2O4S/c1-13(20(24)23-18-12-16(26-2)9-10-19(18)27-3)28-17-6-4-5-15(11-17)22-21(25)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVDJUWCTVZCPJMI-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
4-N-(2,5-dimethoxyphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150438
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896730
N-(2,4-dimethoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905862
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18901255) is N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is VDJUWCTVZCPJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13(20(24)23-18-12-16(26-2)9-10-19(18)27-3)28-17-6-4-5-15(11-17)22-21(25)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 400.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 18901255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).