3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea

C21H29N3O2S — CID 94154703

IUPAC3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc([C@@H](C)N(C)C(=O)Nc2ccccc2N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C21H29N3O2S/c1-14-12-24(13-15(2)26-14)19-9-7-6-8-18(19)22-21(25)23(5)17(4)20-11-10-16(3)27-20/h6-11,14-15,17H,12-13H2,1-5H3,(H,22,25)/t14-,15+,17-/m1/s1
InChIKeyURJJBNCNHPYTJK-HLLBOEOZSA-N
MW387.55 g/mol
LogP4.90
Rot. Bonds4

About 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea

3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 94154703) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID94154703
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc([C@@H](C)N(C)C(=O)Nc2ccccc2N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C21H29N3O2S/c1-14-12-24(13-15(2)26-14)19-9-7-6-8-18(19)22-21(25)23(5)17(4)20-11-10-16(3)27-20/h6-11,14-15,17H,12-13H2,1-5H3,(H,22,25)/t14-,15+,17-/m1/s1
InChIKeyURJJBNCNHPYTJK-HLLBOEOZSA-N
XLogP4.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea (CID 94154703) is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc([C@@H](C)N(C)C(=O)Nc2ccccc2N2C[C@@H](C)O[C@@H](C)C2)s1.
What is the InChIKey of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is URJJBNCNHPYTJK-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-14-12-24(13-15(2)26-14)19-9-7-6-8-18(19)22-21(25)23(5)17(4)20-11-10-16(3)27-20/h6-11,14-15,17H,12-13H2,1-5H3,(H,22,25)/t14-,15+,17-/m1/s1.
What are the key properties of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea?
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 387.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 94154703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).