(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide

C11H14ClN5OS — CID 67060465

IUPAC(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide
SMILESC[C@H](N[C@H]1CCN(c2snc(Cl)c2C#N)C1)C(N)=O
InChIInChI=1S/C11H14ClN5OS/c1-6(10(14)18)15-7-2-3-17(5-7)11-8(4-13)9(12)16-19-11/h6-7,15H,2-3,5H2,1H3,(H2,14,18)/t6-,7-/m0/s1
InChIKeyLXGGKYGXZHZGGT-BQBZGAKWSA-N
MW299.79 g/mol
LogP0.71
Rot. Bonds4

About (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide

(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide (PubChem CID 67060465) has the molecular formula C11H14ClN5OS and a molecular weight of 299.79 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide
PubChem CID67060465
Molecular FormulaC11H14ClN5OS
Molecular Weight299.79 g/mol
Exact Mass299.06
IUPAC Name(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide
SMILESC[C@H](N[C@H]1CCN(c2snc(Cl)c2C#N)C1)C(N)=O
InChIInChI=1S/C11H14ClN5OS/c1-6(10(14)18)15-7-2-3-17(5-7)11-8(4-13)9(12)16-19-11/h6-7,15H,2-3,5H2,1H3,(H2,14,18)/t6-,7-/m0/s1
InChIKeyLXGGKYGXZHZGGT-BQBZGAKWSA-N
XLogP0.71
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide (CID 67060465) is (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide is C[C@H](N[C@H]1CCN(c2snc(Cl)c2C#N)C1)C(N)=O.
What is the InChIKey of (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide?
The InChIKey is LXGGKYGXZHZGGT-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14ClN5OS/c1-6(10(14)18)15-7-2-3-17(5-7)11-8(4-13)9(12)16-19-11/h6-7,15H,2-3,5H2,1H3,(H2,14,18)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide?
(2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide has a molecular weight of 299.79 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl]amino]propanamide is sourced from PubChem (CID 67060465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).