(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile

C13H17N3OS — CID 118673396

IUPAC(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile
SMILESCc1nc(N2CC[C@H](C#N)C2)sc1C(=O)C(C)C
InChIInChI=1S/C13H17N3OS/c1-8(2)11(17)12-9(3)15-13(18-12)16-5-4-10(6-14)7-16/h8,10H,4-5,7H2,1-3H3/t10-/m1/s1
InChIKeyUFXFCKIDOHCIAX-SNVBAGLBSA-N
MW263.37 g/mol
LogP2.64
Rot. Bonds3

About (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile

(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile (PubChem CID 118673396) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile
PubChem CID118673396
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile
SMILESCc1nc(N2CC[C@H](C#N)C2)sc1C(=O)C(C)C
InChIInChI=1S/C13H17N3OS/c1-8(2)11(17)12-9(3)15-13(18-12)16-5-4-10(6-14)7-16/h8,10H,4-5,7H2,1-3H3/t10-/m1/s1
InChIKeyUFXFCKIDOHCIAX-SNVBAGLBSA-N
XLogP2.64
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile (CID 118673396) is (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile is Cc1nc(N2CC[C@H](C#N)C2)sc1C(=O)C(C)C.
What is the InChIKey of (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile?
The InChIKey is UFXFCKIDOHCIAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(2)11(17)12-9(3)15-13(18-12)16-5-4-10(6-14)7-16/h8,10H,4-5,7H2,1-3H3/t10-/m1/s1.
What are the key properties of (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile?
(3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-5-(2-methylpropanoyl)-1,3-thiazol-2-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 118673396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).