[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

C18H18N4O3S — CID 8920169

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@](C#N)(NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1)C1CC1
InChIInChI=1S/C18H18N4O3S/c1-18(11-19,13-4-5-13)22-15(23)9-25-16(24)7-14-10-26-17(21-14)12-3-2-6-20-8-12/h2-3,6,8,10,13H,4-5,7,9H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyRGWLCLMQUXIAMX-GOSISDBHSA-N
MW370.43 g/mol
LogP2.10
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 8920169) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID8920169
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@](C#N)(NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1)C1CC1
InChIInChI=1S/C18H18N4O3S/c1-18(11-19,13-4-5-13)22-15(23)9-25-16(24)7-14-10-26-17(21-14)12-3-2-6-20-8-12/h2-3,6,8,10,13H,4-5,7,9H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyRGWLCLMQUXIAMX-GOSISDBHSA-N
XLogP2.10
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919041
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919250
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918747
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918987
(2-oxo-2-thiophen-2-ylethyl) 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919072
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920773
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919957
N-(1-hydroxy-3-methylpentan-3-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 110002674
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919575
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8921005

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (CID 8920169) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is C[C@](C#N)(NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is RGWLCLMQUXIAMX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-18(11-19,13-4-5-13)22-15(23)9-25-16(24)7-14-10-26-17(21-14)12-3-2-6-20-8-12/h2-3,6,8,10,13H,4-5,7,9H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 370.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 8920169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).