N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide

C27H35N3O4S — CID 55341943

IUPACN-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C27H35N3O4S/c1-18-10-9-14-23(19(18)2)34-20(3)26(32)29-30-27(33)22-13-7-8-15-24(22)35-17-25(31)28-16-21-11-5-4-6-12-21/h7-10,13-15,20-21H,4-6,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyKXUOSNQYDKCZRA-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.32
Rot. Bonds9

About N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide (PubChem CID 55341943) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
PubChem CID55341943
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C27H35N3O4S/c1-18-10-9-14-23(19(18)2)34-20(3)26(32)29-30-27(33)22-13-7-8-15-24(22)35-17-25(31)28-16-21-11-5-4-6-12-21/h7-10,13-15,20-21H,4-6,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyKXUOSNQYDKCZRA-UHFFFAOYSA-N
XLogP4.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18160095
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2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
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(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
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N-cyclohexyl-2-[2-(2,3-dimethylphenoxy)propanoylamino]benzamide
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4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
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2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide (CID 55341943) is N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide is Cc1cccc(OC(C)C(=O)NNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1C.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide?
The InChIKey is KXUOSNQYDKCZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-10-9-14-23(19(18)2)34-20(3)26(32)29-30-27(33)22-13-7-8-15-24(22)35-17-25(31)28-16-21-11-5-4-6-12-21/h7-10,13-15,20-21H,4-6,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide has a molecular weight of 497.66 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 55341943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).