N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C20H26N4O4S — CID 136530810

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCOc1cccc(C(NC(=O)CSCC(=O)N2CCOCC2)c2nccn2C)c1
InChIInChI=1S/C20H26N4O4S/c1-23-7-6-21-20(23)19(15-4-3-5-16(12-15)27-2)22-17(25)13-29-14-18(26)24-8-10-28-11-9-24/h3-7,12,19H,8-11,13-14H2,1-2H3,(H,22,25)
InChIKeyCLRGCURLGPWIGD-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.23
Rot. Bonds8

About N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 136530810) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID136530810
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCOc1cccc(C(NC(=O)CSCC(=O)N2CCOCC2)c2nccn2C)c1
InChIInChI=1S/C20H26N4O4S/c1-23-7-6-21-20(23)19(15-4-3-5-16(12-15)27-2)22-17(25)13-29-14-18(26)24-8-10-28-11-9-24/h3-7,12,19H,8-11,13-14H2,1-2H3,(H,22,25)
InChIKeyCLRGCURLGPWIGD-UHFFFAOYSA-N
XLogP1.23
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
(3R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylmorpholine-4-carboxamide
CID 95124296
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 31505687
3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269278
N-(2,6-diethylphenyl)-N'-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]oxamide
CID 47044298
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 53499198
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 136530810) is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is COc1cccc(C(NC(=O)CSCC(=O)N2CCOCC2)c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is CLRGCURLGPWIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-23-7-6-21-20(23)19(15-4-3-5-16(12-15)27-2)22-17(25)13-29-14-18(26)24-8-10-28-11-9-24/h3-7,12,19H,8-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 418.52 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 136530810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).