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

C26H29Br2N5O2S — CID 87953383

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CCN(CC(Br)CBr)C=C3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C26H29Br2N5O2S/c1-17(2)13-22(25(35)30-10-9-29)31-24(34)19-5-3-18(4-6-19)23-16-36-26(32-23)20-7-11-33(12-8-20)15-21(28)14-27/h3-8,11,16-17,21-22H,10,12-15H2,1-2H3,(H,30,35)(H,31,34)/t21?,22-/m0/s1
InChIKeyHHRFRJVKUXEFPQ-KEKNWZKVSA-N
MW635.43 g/mol
LogP4.97
Rot. Bonds11

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

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 87953383) has the molecular formula C26H29Br2N5O2S and a molecular weight of 635.43 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide
PubChem CID87953383
Molecular FormulaC26H29Br2N5O2S
Molecular Weight635.43 g/mol
Exact Mass633.04
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CCN(CC(Br)CBr)C=C3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C26H29Br2N5O2S/c1-17(2)13-22(25(35)30-10-9-29)31-24(34)19-5-3-18(4-6-19)23-16-36-26(32-23)20-7-11-33(12-8-20)15-21(28)14-27/h3-8,11,16-17,21-22H,10,12-15H2,1-2H3,(H,30,35)(H,31,34)/t21?,22-/m0/s1
InChIKeyHHRFRJVKUXEFPQ-KEKNWZKVSA-N
XLogP4.97
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide (CID 87953383) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2csc(C3=CCN(CC(Br)CBr)C=C3)n2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is HHRFRJVKUXEFPQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H29Br2N5O2S/c1-17(2)13-22(25(35)30-10-9-29)31-24(34)19-5-3-18(4-6-19)23-16-36-26(32-23)20-7-11-33(12-8-20)15-21(28)14-27/h3-8,11,16-17,21-22H,10,12-15H2,1-2H3,(H,30,35)(H,31,34)/t21?,22-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 635.43 g/mol, XLogP of 4.97, 11 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]-4-[2-[1-(2,3-dibromopropyl)-2H-pyridin-4-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 87953383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).