(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol

C17H24N2O3S — CID 56865363

IUPAC(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol
SMILESCc1ccsc1-c1nc(CN2C[C@H](OC(C)C)[C@@H](O)C2)c(C)o1
InChIInChI=1S/C17H24N2O3S/c1-10(2)21-15-9-19(8-14(15)20)7-13-12(4)22-17(18-13)16-11(3)5-6-23-16/h5-6,10,14-15,20H,7-9H2,1-4H3/t14-,15-/m0/s1
InChIKeyFFFUSIZCNVLNFK-GJZGRUSLSA-N
MW336.46 g/mol
LogP2.99
Rot. Bonds5

About (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol

(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol (PubChem CID 56865363) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol
PubChem CID56865363
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol
SMILESCc1ccsc1-c1nc(CN2C[C@H](OC(C)C)[C@@H](O)C2)c(C)o1
InChIInChI=1S/C17H24N2O3S/c1-10(2)21-15-9-19(8-14(15)20)7-13-12(4)22-17(18-13)16-11(3)5-6-23-16/h5-6,10,14-15,20H,7-9H2,1-4H3/t14-,15-/m0/s1
InChIKeyFFFUSIZCNVLNFK-GJZGRUSLSA-N
XLogP2.99
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 56740850
[1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 45207551
[(3R)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42516668
[(3S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42516670
4-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1-phenylpiperazin-2-one
CID 29026134
5-methyl-2-(3-methylthiophen-2-yl)-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 31193569
4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
CID 56752653
(2R,6S)-2,6-dimethyl-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine
CID 26384790
5-methyl-4-[(3-methylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
CID 65448292
2-[(2S)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 30725006
(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51936980
(3S)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine
CID 81491549

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol (CID 56865363) is (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol is Cc1ccsc1-c1nc(CN2C[C@H](OC(C)C)[C@@H](O)C2)c(C)o1.
What is the InChIKey of (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol?
The InChIKey is FFFUSIZCNVLNFK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10(2)21-15-9-19(8-14(15)20)7-13-12(4)22-17(18-13)16-11(3)5-6-23-16/h5-6,10,14-15,20H,7-9H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol?
(3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol has a molecular weight of 336.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-4-propan-2-yloxypyrrolidin-3-ol is sourced from PubChem (CID 56865363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).