(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide

C11H11N3OS — CID 97253785

IUPAC(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)[C@H](C#N)c1nc(C)c(C)s1
InChIInChI=1S/C11H11N3OS/c1-4-5-13-10(15)9(6-12)11-14-7(2)8(3)16-11/h1,9H,5H2,2-3H3,(H,13,15)/t9-/m0/s1
InChIKeyHYJZAUYWWLUAAH-VIFPVBQESA-N
MW233.30 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide

(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide (PubChem CID 97253785) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide
PubChem CID97253785
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)[C@H](C#N)c1nc(C)c(C)s1
InChIInChI=1S/C11H11N3OS/c1-4-5-13-10(15)9(6-12)11-14-7(2)8(3)16-11/h1,9H,5H2,2-3H3,(H,13,15)/t9-/m0/s1
InChIKeyHYJZAUYWWLUAAH-VIFPVBQESA-N
XLogP1.12
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide (CID 97253785) is (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)[C@H](C#N)c1nc(C)c(C)s1.
What is the InChIKey of (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is HYJZAUYWWLUAAH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11N3OS/c1-4-5-13-10(15)9(6-12)11-14-7(2)8(3)16-11/h1,9H,5H2,2-3H3,(H,13,15)/t9-/m0/s1.
What are the key properties of (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide?
(2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 233.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 97253785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).