(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide

C19H21N3O3S — CID 87715915

IUPAC(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc2c(c1)OCO2)C(=O)NCC#N
InChIInChI=1S/C19H21N3O3S/c1-12(2)7-15(19(23)21-6-5-20)22-16-10-26-9-14(16)13-3-4-17-18(8-13)25-11-24-17/h3-4,8-10,12,15,22H,6-7,11H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyKLJLXYLRSQDJNA-HNNXBMFYSA-N
MW371.46 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 87715915) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID87715915
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc2c(c1)OCO2)C(=O)NCC#N
InChIInChI=1S/C19H21N3O3S/c1-12(2)7-15(19(23)21-6-5-20)22-16-10-26-9-14(16)13-3-4-17-18(8-13)25-11-24-17/h3-4,8-10,12,15,22H,6-7,11H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyKLJLXYLRSQDJNA-HNNXBMFYSA-N
XLogP3.61
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(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)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715881
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
(2S)-N-(cyanomethyl)-4-methyl-2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]pentanamide
CID 10449442
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
CID 98130250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 87715915) is (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](Nc1cscc1-c1ccc2c(c1)OCO2)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is KLJLXYLRSQDJNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(2)7-15(19(23)21-6-5-20)22-16-10-26-9-14(16)13-3-4-17-18(8-13)25-11-24-17/h3-4,8-10,12,15,22H,6-7,11H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 371.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 87715915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).