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

C29H22N6O4S2 — CID 72698148

IUPAC3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-18-10-4-7-13-21(18)40-28)25(17-9-3-6-12-20(17)35(38)39)24(16(2)30-15)27(37)34-29-32-19-11-5-8-14-22(19)41-29/h3-14,25,30H,1-2H3,(H,31,33,36)(H,32,34,37)
InChIKeyGOUFYFHFZLVZCB-UHFFFAOYSA-N
MW582.67 g/mol
LogP6.33
Rot. Bonds6

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

3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 72698148) has the molecular formula C29H22N6O4S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID72698148
Molecular FormulaC29H22N6O4S2
Molecular Weight582.67 g/mol
Exact Mass582.11
IUPAC Name3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-18-10-4-7-13-21(18)40-28)25(17-9-3-6-12-20(17)35(38)39)24(16(2)30-15)27(37)34-29-32-19-11-5-8-14-22(19)41-29/h3-14,25,30H,1-2H3,(H,31,33,36)(H,32,34,37)
InChIKeyGOUFYFHFZLVZCB-UHFFFAOYSA-N
XLogP6.33
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.33
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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Related Compounds

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
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3693010
N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118732871
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
N-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 72698148) is 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1.
What is the InChIKey of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is GOUFYFHFZLVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-18-10-4-7-13-21(18)40-28)25(17-9-3-6-12-20(17)35(38)39)24(16(2)30-15)27(37)34-29-32-19-11-5-8-14-22(19)41-29/h3-14,25,30H,1-2H3,(H,31,33,36)(H,32,34,37).
What are the key properties of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 582.67 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 72698148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).