[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone

C15H20N4O3S — CID 129336402

IUPAC[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCCN(Cc1nnc(C)o1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O
InChIInChI=1S/C15H20N4O3S/c1-3-18(9-14-17-16-10(2)22-14)11-7-19(8-12(11)20)15(21)13-5-4-6-23-13/h4-6,11-12,20H,3,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyKCSQPUCVQFLMMS-VXGBXAGGSA-N
MW336.42 g/mol
LogP1.15
Rot. Bonds5

About [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 129336402) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID129336402
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCCN(Cc1nnc(C)o1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O
InChIInChI=1S/C15H20N4O3S/c1-3-18(9-14-17-16-10(2)22-14)11-7-19(8-12(11)20)15(21)13-5-4-6-23-13/h4-6,11-12,20H,3,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyKCSQPUCVQFLMMS-VXGBXAGGSA-N
XLogP1.15
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129343509
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 73440059
N-ethyl-N-(3-methylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511068
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-2-ylmethanone
CID 146071038
N-cyclopentyl-N-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134061108
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47521649
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
(3,5-dimethyl-4-phenylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 110602244
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 129336402) is [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is CCN(Cc1nnc(C)o1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KCSQPUCVQFLMMS-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-18(9-14-17-16-10(2)22-14)11-7-19(8-12(11)20)15(21)13-5-4-6-23-13/h4-6,11-12,20H,3,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 336.42 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 129336402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).