N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide

C12H14N4O2S — CID 71667381

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H14N4O2S/c1-8-11(19-7-15-8)12(18)14-6-10(17)16-4-2-3-9(16)5-13/h7,9H,2-4,6H2,1H3,(H,14,18)/t9-/m0/s1
InChIKeyPCAKJIOLXFXXJM-VIFPVBQESA-N
MW278.34 g/mol
LogP0.70
Rot. Bonds3

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 71667381) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID71667381
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H14N4O2S/c1-8-11(19-7-15-8)12(18)14-6-10(17)16-4-2-3-9(16)5-13/h7,9H,2-4,6H2,1H3,(H,14,18)/t9-/m0/s1
InChIKeyPCAKJIOLXFXXJM-VIFPVBQESA-N
XLogP0.70
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 71667381) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PCAKJIOLXFXXJM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-11(19-7-15-8)12(18)14-6-10(17)16-4-2-3-9(16)5-13/h7,9H,2-4,6H2,1H3,(H,14,18)/t9-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 278.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).