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

C20H25N3O3S — CID 87716000

IUPAC(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(-c2cscc2N[C@@H](CC(C)C)C(=O)NCC#N)c1
InChIInChI=1S/C20H25N3O3S/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-27-11-16(18)15-10-14(25-3)5-6-19(15)26-4/h5-6,10-13,17,23H,8-9H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyIFZGPBVEAXWZJM-KRWDZBQOSA-N
MW387.51 g/mol
LogP3.90
Rot. Bonds9

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

(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide (PubChem CID 87716000) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
PubChem CID87716000
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(-c2cscc2N[C@@H](CC(C)C)C(=O)NCC#N)c1
InChIInChI=1S/C20H25N3O3S/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-27-11-16(18)15-10-14(25-3)5-6-19(15)26-4/h5-6,10-13,17,23H,8-9H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyIFZGPBVEAXWZJM-KRWDZBQOSA-N
XLogP3.90
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.90
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)-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)-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)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
methyl N-[1-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47991752
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide (CID 87716000) is (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide is COc1ccc(OC)c(-c2cscc2N[C@@H](CC(C)C)C(=O)NCC#N)c1.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
The InChIKey is IFZGPBVEAXWZJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-27-11-16(18)15-10-14(25-3)5-6-19(15)26-4/h5-6,10-13,17,23H,8-9H2,1-4H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide has a molecular weight of 387.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87716000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).