N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C23H28N2O2S — CID 18907580

IUPACN-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N2O2S/c1-16-11-13-19(14-12-16)24-22(26)17(2)28-21-10-6-9-20(15-21)25-23(27)18-7-4-3-5-8-18/h6,9-15,17-18H,3-5,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBSTYYOFFCIPSJL-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.63
Rot. Bonds6

About N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907580) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18907580
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N2O2S/c1-16-11-13-19(14-12-16)24-22(26)17(2)28-21-10-6-9-20(15-21)25-23(27)18-7-4-3-5-8-18/h6,9-15,17-18H,3-5,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBSTYYOFFCIPSJL-UHFFFAOYSA-N
XLogP5.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250
N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299109
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907622
N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907589
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907569
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299111
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907580) is N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CCCCC3)c2)cc1.
What is the InChIKey of N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is BSTYYOFFCIPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-11-13-19(14-12-16)24-22(26)17(2)28-21-10-6-9-20(15-21)25-23(27)18-7-4-3-5-8-18/h6,9-15,17-18H,3-5,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 396.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18907580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).