N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C18H20N4O3S — CID 22554170

IUPACN-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(=O)NCCc2cnc[nH]2)SCCO1
InChIInChI=1S/C18H20N4O3S/c1-12-16(26-9-8-25-12)18(24)22-15-5-3-2-4-14(15)17(23)20-7-6-13-10-19-11-21-13/h2-5,10-11H,6-9H2,1H3,(H,19,21)(H,20,23)(H,22,24)
InChIKeyMURAJZLCJDXAAP-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.32
Rot. Bonds6

About N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554170) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554170
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(=O)NCCc2cnc[nH]2)SCCO1
InChIInChI=1S/C18H20N4O3S/c1-12-16(26-9-8-25-12)18(24)22-15-5-3-2-4-14(15)17(23)20-7-6-13-10-19-11-21-13/h2-5,10-11H,6-9H2,1H3,(H,19,21)(H,20,23)(H,22,24)
InChIKeyMURAJZLCJDXAAP-UHFFFAOYSA-N
XLogP2.32
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553811
6-methyl-N-[2-[2-(4-methylsulfanylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553857
6-methyl-N-[2-[2-(5-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554174
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850
2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 46987858
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554017
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893
N-[2-(2-aminoethylcarbamoyl)phenyl]-1H-imidazole-5-carboxamide
CID 107000042
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553802
2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 104833760
5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-(propylamino)benzamide
CID 65236480

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554170) is N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(=O)NCCc2cnc[nH]2)SCCO1.
What is the InChIKey of N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is MURAJZLCJDXAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12-16(26-9-8-25-12)18(24)22-15-5-3-2-4-14(15)17(23)20-7-6-13-10-19-11-21-13/h2-5,10-11H,6-9H2,1H3,(H,19,21)(H,20,23)(H,22,24).
What are the key properties of N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).