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

C29H22N6O4S2 — CID 72698001

IUPAC3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-19-7-3-5-9-21(19)40-28)25(17-11-13-18(14-12-17)35(38)39)24(16(2)30-15)27(37)34-29-32-20-8-4-6-10-22(20)41-29/h3-14,25,30H,1-2H3,(H,31,33,36)(H,32,34,37)
InChIKeyDMSPQHGUZDPZTI-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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 72698001) 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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID72698001
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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-19-7-3-5-9-21(19)40-28)25(17-11-13-18(14-12-17)35(38)39)24(16(2)30-15)27(37)34-29-32-20-8-4-6-10-22(20)41-29/h3-14,25,30H,1-2H3,(H,31,33,36)(H,32,34,37)
InChIKeyDMSPQHGUZDPZTI-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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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 72698001) is 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-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-(4-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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc([N+](=O)[O-])cc2)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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is DMSPQHGUZDPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4S2/c1-15-23(26(36)33-28-31-19-7-3-5-9-21(19)40-28)25(17-11-13-18(14-12-17)35(38)39)24(16(2)30-15)27(37)34-29-32-20-8-4-6-10-22(20)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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(4-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-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 72698001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).