2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

C23H22N6O4S2 — CID 4641260

IUPAC2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc(C)cs2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2nc(C)cs2)=C(C)N1
InChIInChI=1S/C23H22N6O4S2/c1-11-9-34-22(24-11)27-20(30)17-13(3)26-14(4)18(21(31)28-23-25-12(2)10-35-23)19(17)15-6-5-7-16(8-15)29(32)33/h5-10,19,26H,1-4H3,(H,24,27,30)(H,25,28,31)
InChIKeyBGRZMIYIOUUUBJ-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.64
Rot. Bonds6

About 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 4641260) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID4641260
Molecular FormulaC23H22N6O4S2
Molecular Weight510.60 g/mol
Exact Mass510.11
IUPAC Name2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc(C)cs2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2nc(C)cs2)=C(C)N1
InChIInChI=1S/C23H22N6O4S2/c1-11-9-34-22(24-11)27-20(30)17-13(3)26-14(4)18(21(31)28-23-25-12(2)10-35-23)19(17)15-6-5-7-16(8-15)29(32)33/h5-10,19,26H,1-4H3,(H,24,27,30)(H,25,28,31)
InChIKeyBGRZMIYIOUUUBJ-UHFFFAOYSA-N
XLogP4.64
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 4641260) is 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)Nc2nc(C)cs2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2nc(C)cs2)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is BGRZMIYIOUUUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-11-9-34-22(24-11)27-20(30)17-13(3)26-14(4)18(21(31)28-23-25-12(2)10-35-23)19(17)15-6-5-7-16(8-15)29(32)33/h5-10,19,26H,1-4H3,(H,24,27,30)(H,25,28,31).
What are the key properties of 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 510.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-N,5-N-bis(4-methyl-1,3-thiazol-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 4641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).