3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one

C15H22N4O2S — CID 136586189

IUPAC3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C15H22N4O2S/c1-11-10-22-15(21)19(11)4-3-18-7-13(9-20)14(8-18)12-5-16-17(2)6-12/h5-6,10,13-14,20H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyBLVTWPLRODTFJS-KBPBESRZSA-N
MW322.43 g/mol
LogP0.66
Rot. Bonds5

About 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one

3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 136586189) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID136586189
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C15H22N4O2S/c1-11-10-22-15(21)19(11)4-3-18-7-13(9-20)14(8-18)12-5-16-17(2)6-12/h5-6,10,13-14,20H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyBLVTWPLRODTFJS-KBPBESRZSA-N
XLogP0.66
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one (CID 136586189) is 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is BLVTWPLRODTFJS-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-11-10-22-15(21)19(11)4-3-18-7-13(9-20)14(8-18)12-5-16-17(2)6-12/h5-6,10,13-14,20H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 322.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 136586189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).