(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide

C17H29N3O2S — CID 122151537

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)N(C)CCc1nccs1
InChIInChI=1S/C17H29N3O2S/c1-12(2)11-13(19-16(22)17(3,4)5)15(21)20(6)9-7-14-18-8-10-23-14/h8,10,12-13H,7,9,11H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyNKSCOQNAYLHZDV-ZDUSSCGKSA-N
MW339.51 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide

(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide (PubChem CID 122151537) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
PubChem CID122151537
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)N(C)CCc1nccs1
InChIInChI=1S/C17H29N3O2S/c1-12(2)11-13(19-16(22)17(3,4)5)15(21)20(6)9-7-14-18-8-10-23-14/h8,10,12-13H,7,9,11H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyNKSCOQNAYLHZDV-ZDUSSCGKSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide (CID 122151537) is (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide is CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)N(C)CCc1nccs1.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide?
The InChIKey is NKSCOQNAYLHZDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12(2)11-13(19-16(22)17(3,4)5)15(21)20(6)9-7-14-18-8-10-23-14/h8,10,12-13H,7,9,11H2,1-6H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide?
(2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide has a molecular weight of 339.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-N,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide is sourced from PubChem (CID 122151537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).