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

C19H23N3O2S — CID 87715440

IUPAC(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1cccc(CO)c1)C(=O)NCC#N
InChIInChI=1S/C19H23N3O2S/c1-13(2)8-17(19(24)21-7-6-20)22-18-12-25-11-16(18)15-5-3-4-14(9-15)10-23/h3-5,9,11-13,17,22-23H,7-8,10H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyCTYKDAJQLMHSTB-KRWDZBQOSA-N
MW357.48 g/mol
LogP3.37
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide (PubChem CID 87715440) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
PubChem CID87715440
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1cccc(CO)c1)C(=O)NCC#N
InChIInChI=1S/C19H23N3O2S/c1-13(2)8-17(19(24)21-7-6-20)22-18-12-25-11-16(18)15-5-3-4-14(9-15)10-23/h3-5,9,11-13,17,22-23H,7-8,10H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyCTYKDAJQLMHSTB-KRWDZBQOSA-N
XLogP3.37
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
(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
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
[3-(4-bromothiophen-3-yl)phenyl]methanol
CID 164647442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide (CID 87715440) is (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide is CC(C)C[C@H](Nc1cscc1-c1cccc(CO)c1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide?
The InChIKey is CTYKDAJQLMHSTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(2)8-17(19(24)21-7-6-20)22-18-12-25-11-16(18)15-5-3-4-14(9-15)10-23/h3-5,9,11-13,17,22-23H,7-8,10H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide has a molecular weight of 357.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87715440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).