(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

C20H25N5O4S — CID 98470912

IUPAC(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1cccs1)C(=O)N/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O4S/c1-13(2)19(22-18(26)11-15-6-5-9-30-15)20(27)23-21-12-14-7-8-16(24(3)4)17(10-14)25(28)29/h5-10,12-13,19H,11H2,1-4H3,(H,22,26)(H,23,27)/b21-12+/t19-/m0/s1
InChIKeyYMAYZKVAAZODFJ-CIPMJJFUSA-N
MW431.52 g/mol
LogP2.56
Rot. Bonds9

About (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (PubChem CID 98470912) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
PubChem CID98470912
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1cccs1)C(=O)N/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O4S/c1-13(2)19(22-18(26)11-15-6-5-9-30-15)20(27)23-21-12-14-7-8-16(24(3)4)17(10-14)25(28)29/h5-10,12-13,19H,11H2,1-4H3,(H,22,26)(H,23,27)/b21-12+/t19-/m0/s1
InChIKeyYMAYZKVAAZODFJ-CIPMJJFUSA-N
XLogP2.56
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 4091584
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547
4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4261925
(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40990714
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5222623
(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40736259
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3466247
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (CID 98470912) is (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)N/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The InChIKey is YMAYZKVAAZODFJ-CIPMJJFUSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-13(2)19(22-18(26)11-15-6-5-9-30-15)20(27)23-21-12-14-7-8-16(24(3)4)17(10-14)25(28)29/h5-10,12-13,19H,11H2,1-4H3,(H,22,26)(H,23,27)/b21-12+/t19-/m0/s1.
What are the key properties of (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide has a molecular weight of 431.52 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is sourced from PubChem (CID 98470912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).