N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C19H24F3N5O3S — CID 162396391

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)c1csc(C(F)(F)F)n1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C19H24F3N5O3S/c1-18(2,3)7-12(26-16(30)13-9-31-17(27-13)19(20,21)22)15(29)25-11(8-23)6-10-4-5-24-14(10)28/h9-12H,4-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t10-,11-,12-/m0/s1
InChIKeyPNYJWWNRBYSJRZ-SRVKXCTJSA-N
MW459.49 g/mol
LogP2.23
Rot. Bonds7

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 162396391) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID162396391
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)c1csc(C(F)(F)F)n1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C19H24F3N5O3S/c1-18(2,3)7-12(26-16(30)13-9-31-17(27-13)19(20,21)22)15(29)25-11(8-23)6-10-4-5-24-14(10)28/h9-12H,4-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t10-,11-,12-/m0/s1
InChIKeyPNYJWWNRBYSJRZ-SRVKXCTJSA-N
XLogP2.23
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 162396391) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)C[C@H](NC(=O)c1csc(C(F)(F)F)n1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PNYJWWNRBYSJRZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-18(2,3)7-12(26-16(30)13-9-31-17(27-13)19(20,21)22)15(29)25-11(8-23)6-10-4-5-24-14(10)28/h9-12H,4-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t10-,11-,12-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).