N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide

C18H27NO3S2 — CID 54274321

IUPACN-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide
SMILESCOCCNC(=O)CS[C@@H]1CCCC[C@H]1Sc1cccc(OC)c1
InChIInChI=1S/C18H27NO3S2/c1-21-11-10-19-18(20)13-23-16-8-3-4-9-17(16)24-15-7-5-6-14(12-15)22-2/h5-7,12,16-17H,3-4,8-11,13H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyRMIRTJVYEUOLIE-IAGOWNOFSA-N
MW369.55 g/mol
LogP3.59
Rot. Bonds9

About N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide

N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide (PubChem CID 54274321) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide
PubChem CID54274321
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC NameN-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide
SMILESCOCCNC(=O)CS[C@@H]1CCCC[C@H]1Sc1cccc(OC)c1
InChIInChI=1S/C18H27NO3S2/c1-21-11-10-19-18(20)13-23-16-8-3-4-9-17(16)24-15-7-5-6-14(12-15)22-2/h5-7,12,16-17H,3-4,8-11,13H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyRMIRTJVYEUOLIE-IAGOWNOFSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000399
methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000435
2-(3-methoxyphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64619129
2-(3-methoxyphenyl)sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119503641
2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
CID 43293041
2-(3-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 39335252
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
N-[2-(2-methoxyethoxy)ethyl]-2-(3-methoxyphenyl)acetamide
CID 86985384
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
2-(cyclopropylmethylamino)-N-[3-(3-methoxyphenoxy)propyl]acetamide
CID 119797671
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
2-(3-methoxyphenyl)sulfanyl-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 56783989

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide (CID 54274321) is N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide is COCCNC(=O)CS[C@@H]1CCCC[C@H]1Sc1cccc(OC)c1.
What is the InChIKey of N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide?
The InChIKey is RMIRTJVYEUOLIE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-21-11-10-19-18(20)13-23-16-8-3-4-9-17(16)24-15-7-5-6-14(12-15)22-2/h5-7,12,16-17H,3-4,8-11,13H2,1-2H3,(H,19,20)/t16-,17-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide?
N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide has a molecular weight of 369.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide is sourced from PubChem (CID 54274321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).