N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide

C24H26IN5O2S — CID 22893106

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CN(C)CC=C3)n2)cc1I)C(=O)NCC#N
InChIInChI=1S/C24H26IN5O2S/c1-15(2)11-20(23(32)27-9-8-26)28-22(31)18-7-6-16(12-19(18)25)21-14-33-24(29-21)17-5-4-10-30(3)13-17/h4-7,12-15,20H,9-11H2,1-3H3,(H,27,32)(H,28,31)/t20-/m0/s1
InChIKeyWJXUXFRCMNPDKT-FQEVSTJZSA-N
MW575.48 g/mol
LogP4.04
Rot. Bonds8

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 22893106) has the molecular formula C24H26IN5O2S and a molecular weight of 575.48 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID22893106
Molecular FormulaC24H26IN5O2S
Molecular Weight575.48 g/mol
Exact Mass575.09
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CN(C)CC=C3)n2)cc1I)C(=O)NCC#N
InChIInChI=1S/C24H26IN5O2S/c1-15(2)11-20(23(32)27-9-8-26)28-22(31)18-7-6-16(12-19(18)25)21-14-33-24(29-21)17-5-4-10-30(3)13-17/h4-7,12-15,20H,9-11H2,1-3H3,(H,27,32)(H,28,31)/t20-/m0/s1
InChIKeyWJXUXFRCMNPDKT-FQEVSTJZSA-N
XLogP4.04
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide (CID 22893106) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CN(C)CC=C3)n2)cc1I)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is WJXUXFRCMNPDKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26IN5O2S/c1-15(2)11-20(23(32)27-9-8-26)28-22(31)18-7-6-16(12-19(18)25)21-14-33-24(29-21)17-5-4-10-30(3)13-17/h4-7,12-15,20H,9-11H2,1-3H3,(H,27,32)(H,28,31)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 575.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2-iodo-4-[2-(1-methyl-2H-pyridin-5-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 22893106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).