(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide

C19H22FN3OS — CID 87715761

IUPAC(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCc1ccc(F)cc1-c1cscc1N[C@@H](CC(C)C)C(=O)NCC#N
InChIInChI=1S/C19H22FN3OS/c1-12(2)8-17(19(24)22-7-6-21)23-18-11-25-10-16(18)15-9-14(20)5-4-13(15)3/h4-5,9-12,17,23H,7-8H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyRZJAXZONGIITGE-KRWDZBQOSA-N
MW359.47 g/mol
LogP4.33
Rot. Bonds7

About (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide (PubChem CID 87715761) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
PubChem CID87715761
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCc1ccc(F)cc1-c1cscc1N[C@@H](CC(C)C)C(=O)NCC#N
InChIInChI=1S/C19H22FN3OS/c1-12(2)8-17(19(24)22-7-6-21)23-18-11-25-10-16(18)15-9-14(20)5-4-13(15)3/h4-5,9-12,17,23H,7-8H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyRZJAXZONGIITGE-KRWDZBQOSA-N
XLogP4.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(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
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86590551
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
CID 87715416
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide (CID 87715761) is (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide is Cc1ccc(F)cc1-c1cscc1N[C@@H](CC(C)C)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The InChIKey is RZJAXZONGIITGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-12(2)8-17(19(24)22-7-6-21)23-18-11-25-10-16(18)15-9-14(20)5-4-13(15)3/h4-5,9-12,17,23H,7-8H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide has a molecular weight of 359.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87715761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).