N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide

C23H22N4OS — CID 41082611

IUPACN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)nc2ccccc12
InChIInChI=1S/C23H22N4OS/c1-16-13-23(26-21-6-4-3-5-20(16)21)29-14-22(28)25-17(2)18-7-9-19(10-8-18)27-12-11-24-15-27/h3-13,15,17H,14H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyDSKFTJNXHVXEPB-QGZVFWFLSA-N
MW402.52 g/mol
LogP4.70
Rot. Bonds6

About N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 41082611) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID41082611
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)nc2ccccc12
InChIInChI=1S/C23H22N4OS/c1-16-13-23(26-21-6-4-3-5-20(16)21)29-14-22(28)25-17(2)18-7-9-19(10-8-18)27-12-11-24-15-27/h3-13,15,17H,14H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyDSKFTJNXHVXEPB-QGZVFWFLSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
2-(4-methylquinolin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2488351
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4683672
2-chloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]quinoline-4-carboxamide
CID 18291718
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-methylindol-1-yl)acetamide
CID 47011380
N-[(1S)-3-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082924
N-[(1R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082928
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]quinoxaline-2-carboxamide
CID 41082957
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 41082611) is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)nc2ccccc12.
What is the InChIKey of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is DSKFTJNXHVXEPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-16-13-23(26-21-6-4-3-5-20(16)21)29-14-22(28)25-17(2)18-7-9-19(10-8-18)27-12-11-24-15-27/h3-13,15,17H,14H2,1-2H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 402.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 41082611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).