(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide

C19H20N4OS — CID 87715780

IUPAC(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc(C#N)cc1)C(=O)NCC#N
InChIInChI=1S/C19H20N4OS/c1-13(2)9-17(19(24)22-8-7-20)23-18-12-25-11-16(18)15-5-3-14(10-21)4-6-15/h3-6,11-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyNYKOTTCKQGKMLD-KRWDZBQOSA-N
MW352.46 g/mol
LogP3.75
Rot. Bonds7

About (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide (PubChem CID 87715780) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
PubChem CID87715780
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc(C#N)cc1)C(=O)NCC#N
InChIInChI=1S/C19H20N4OS/c1-13(2)9-17(19(24)22-8-7-20)23-18-12-25-11-16(18)15-5-3-14(10-21)4-6-15/h3-6,11-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyNYKOTTCKQGKMLD-KRWDZBQOSA-N
XLogP3.75
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.75
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)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
CID 87715440
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715761
(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715881
(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-N-ethyl-4-methyl-2-[[4-(4-piperidin-1-ylphenyl)thiophen-3-yl]amino]pentanamide;yttrium
CID 59414031
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]pentanamide
CID 74078087

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide (CID 87715780) is (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide is CC(C)C[C@H](Nc1cscc1-c1ccc(C#N)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The InChIKey is NYKOTTCKQGKMLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(2)9-17(19(24)22-8-7-20)23-18-12-25-11-16(18)15-5-3-14(10-21)4-6-15/h3-6,11-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide has a molecular weight of 352.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87715780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).