2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

C24H19N5O4S2 — CID 2961972

IUPAC2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H19N5O4S2/c1-13-21(14(2)30)22(15-7-3-5-9-18(15)29(32)33)16(11-25)23(26-13)34-12-20(31)28-24-27-17-8-4-6-10-19(17)35-24/h3-10,22,26H,12H2,1-2H3,(H,27,28,31)
InChIKeyBVCBAFBVUQYYSL-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.86
Rot. Bonds7

About 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 2961972) has the molecular formula C24H19N5O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID2961972
Molecular FormulaC24H19N5O4S2
Molecular Weight505.58 g/mol
Exact Mass505.09
IUPAC Name2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H19N5O4S2/c1-13-21(14(2)30)22(15-7-3-5-9-18(15)29(32)33)16(11-25)23(26-13)34-12-20(31)28-24-27-17-8-4-6-10-19(17)35-24/h3-10,22,26H,12H2,1-2H3,(H,27,28,31)
InChIKeyBVCBAFBVUQYYSL-UHFFFAOYSA-N
XLogP4.86
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 72698148
(4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 94856876
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402
N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 3698994
2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98368090
methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3793911
prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868940
N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 43811388
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 136911806
benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98367964
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 2961972) is 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BVCBAFBVUQYYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S2/c1-13-21(14(2)30)22(15-7-3-5-9-18(15)29(32)33)16(11-25)23(26-13)34-12-20(31)28-24-27-17-8-4-6-10-19(17)35-24/h3-10,22,26H,12H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 505.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2961972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).