[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C17H26N2O2S — CID 95378374

IUPAC[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H26N2O2S/c1-12-6-8-22-16(12)17(20)19-7-4-5-15(19)11-18-9-13(2)21-14(3)10-18/h6,8,13-15H,4-5,7,9-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyMMZUNOHVVCHZAH-ZNMIVQPWSA-N
MW322.47 g/mol
LogP2.77
Rot. Bonds3

About [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 95378374) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID95378374
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H26N2O2S/c1-12-6-8-22-16(12)17(20)19-7-4-5-15(19)11-18-9-13(2)21-14(3)10-18/h6,8,13-15H,4-5,7,9-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyMMZUNOHVVCHZAH-ZNMIVQPWSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95378375
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 52511950
2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100836672
(3-methylthiophen-2-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 53193426
[5-(aminomethyl)furan-2-yl]-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 124689803

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 95378374) is [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is MMZUNOHVVCHZAH-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-6-8-22-16(12)17(20)19-7-4-5-15(19)11-18-9-13(2)21-14(3)10-18/h6,8,13-15H,4-5,7,9-11H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 322.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 95378374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).