[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

C16H23N5O2S — CID 135090246

IUPAC[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3csc(CN(C)C)n3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H23N5O2S/c1-10-4-12(19-18-10)5-11-6-21(7-14(11)22)16(23)13-9-24-15(17-13)8-20(2)3/h4,9,11,14,22H,5-8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyQDYKJYDQEWPYLZ-BXUZGUMPSA-N
MW349.46 g/mol
LogP0.91
Rot. Bonds5

About [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 135090246) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID135090246
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3csc(CN(C)C)n3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H23N5O2S/c1-10-4-12(19-18-10)5-11-6-21(7-14(11)22)16(23)13-9-24-15(17-13)8-20(2)3/h4,9,11,14,22H,5-8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyQDYKJYDQEWPYLZ-BXUZGUMPSA-N
XLogP0.91
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (CID 135090246) is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(C[C@@H]2CN(C(=O)c3csc(CN(C)C)n3)C[C@H]2O)n[nH]1.
What is the InChIKey of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QDYKJYDQEWPYLZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-10-4-12(19-18-10)5-11-6-21(7-14(11)22)16(23)13-9-24-15(17-13)8-20(2)3/h4,9,11,14,22H,5-8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 349.46 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135090246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).