N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

C13H22N4O4S — CID 91923111

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1CN(C)C
InChIInChI=1S/C13H22N4O4S/c1-9-12(21-8-14-9)13(18)15-11-7-17(22(4,19)20)6-10(11)5-16(2)3/h8,10-11H,5-7H2,1-4H3,(H,15,18)/t10-,11-/m1/s1
InChIKeyQBPMARMCPKCNLT-GHMZBOCLSA-N
MW330.41 g/mol
LogP-0.47
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 91923111) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID91923111
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1CN(C)C
InChIInChI=1S/C13H22N4O4S/c1-9-12(21-8-14-9)13(18)15-11-7-17(22(4,19)20)6-10(11)5-16(2)3/h8,10-11H,5-7H2,1-4H3,(H,15,18)/t10-,11-/m1/s1
InChIKeyQBPMARMCPKCNLT-GHMZBOCLSA-N
XLogP-0.47
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone
CID 59268945
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 71667510
N-[(5R,9R)-2-(4-methyl-1,3-oxazole-5-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420140
1-Methanesulfonyl-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-YL]piperidine
CID 91910291
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-1,3-oxazole-5-carboxamide
CID 91911096
4-(Methoxymethyl)-N-methyl-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxamide
CID 110203571
4-(difluoromethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 136554765
N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 45168133
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}propanamide
CID 45242648
3,6-Diazabicyclo[3.2.0]heptan-3-yl-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25072309
3,6-Diazabicyclo[3.2.0]heptan-6-yl-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25072310
[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 59361676

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (CID 91923111) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is QBPMARMCPKCNLT-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-9-12(21-8-14-9)13(18)15-11-7-17(22(4,19)20)6-10(11)5-16(2)3/h8,10-11H,5-7H2,1-4H3,(H,15,18)/t10-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 330.41 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 91923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).