(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide

C11H15BrN4OS — CID 86594562

IUPAC(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1sncc1Br)C(=O)NCC#N
InChIInChI=1S/C11H15BrN4OS/c1-7(2)5-9(10(17)14-4-3-13)16-11-8(12)6-15-18-11/h6-7,9,16H,4-5H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyVILJFEIETMJXKK-VIFPVBQESA-N
MW331.24 g/mol
LogP2.37
Rot. Bonds6

About (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 86594562) has the molecular formula C11H15BrN4OS and a molecular weight of 331.24 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID86594562
Molecular FormulaC11H15BrN4OS
Molecular Weight331.24 g/mol
Exact Mass330.01
IUPAC Name(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1sncc1Br)C(=O)NCC#N
InChIInChI=1S/C11H15BrN4OS/c1-7(2)5-9(10(17)14-4-3-13)16-11-8(12)6-15-18-11/h6-7,9,16H,4-5H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyVILJFEIETMJXKK-VIFPVBQESA-N
XLogP2.37
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid
CID 69152959
methyl 2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoate
CID 22236198
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715761
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715881
(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
CID 87715440
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide (CID 86594562) is (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](Nc1sncc1Br)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is VILJFEIETMJXKK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15BrN4OS/c1-7(2)5-9(10(17)14-4-3-13)16-11-8(12)6-15-18-11/h6-7,9,16H,4-5H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 331.24 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 86594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).