N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C18H22F3N5O3S — CID 163283278

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc(C(F)(F)F)s1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C18H22F3N5O3S/c1-9(2)5-12(26-16(29)13-8-24-17(30-13)18(19,20)21)15(28)25-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)/t10-,11-,12-/m0/s1
InChIKeyUICISSPIQSADBA-SRVKXCTJSA-N
MW445.47 g/mol
LogP1.84
Rot. Bonds8

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 163283278) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID163283278
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc(C(F)(F)F)s1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C18H22F3N5O3S/c1-9(2)5-12(26-16(29)13-8-24-17(30-13)18(19,20)21)15(28)25-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)/t10-,11-,12-/m0/s1
InChIKeyUICISSPIQSADBA-SRVKXCTJSA-N
XLogP1.84
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.84
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-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 163283278) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1cnc(C(F)(F)F)s1)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-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UICISSPIQSADBA-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(26-16(29)13-8-24-17(30-13)18(19,20)21)15(28)25-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)/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-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 1.84, 8 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-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163283278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).