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

C29H23N5O2S2 — CID 72696066

IUPAC3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H23N5O2S2/c1-16-23(26(35)33-28-31-19-12-6-8-14-21(19)37-28)25(18-10-4-3-5-11-18)24(17(2)30-16)27(36)34-29-32-20-13-7-9-15-22(20)38-29/h3-15,25,30H,1-2H3,(H,31,33,35)(H,32,34,36)
InChIKeyCKZXFWIAWDNXDZ-UHFFFAOYSA-N
MW537.67 g/mol
LogP6.42
Rot. Bonds5

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

3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 72696066) has the molecular formula C29H23N5O2S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID72696066
Molecular FormulaC29H23N5O2S2
Molecular Weight537.67 g/mol
Exact Mass537.13
IUPAC Name3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIInChI=1S/C29H23N5O2S2/c1-16-23(26(35)33-28-31-19-12-6-8-14-21(19)37-28)25(18-10-4-3-5-11-18)24(17(2)30-16)27(36)34-29-32-20-13-7-9-15-22(20)38-29/h3-15,25,30H,1-2H3,(H,31,33,35)(H,32,34,36)
InChIKeyCKZXFWIAWDNXDZ-UHFFFAOYSA-N
XLogP6.42
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-phenyl-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide (CID 72696066) is 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-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-phenyl-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)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-phenyl-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is CKZXFWIAWDNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S2/c1-16-23(26(35)33-28-31-19-12-6-8-14-21(19)37-28)25(18-10-4-3-5-11-18)24(17(2)30-16)27(36)34-29-32-20-13-7-9-15-22(20)38-29/h3-15,25,30H,1-2H3,(H,31,33,35)(H,32,34,36).
What are the key properties of 3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide?
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 537.67 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenyl-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 72696066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).