6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C21H17N5O3S2 — CID 2951610

IUPAC6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H17N5O3S2/c1-11-17(19(28)26-21-25-13-5-2-3-7-15(13)31-21)18(14-6-4-8-29-14)12(9-22)20(24-11)30-10-16(23)27/h2-8,18,24H,10H2,1H3,(H2,23,27)(H,25,26,28)
InChIKeyGFHJMIXKKXPQAD-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.44
Rot. Bonds6

About 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2951610) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID2951610
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Name6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H17N5O3S2/c1-11-17(19(28)26-21-25-13-5-2-3-7-15(13)31-21)18(14-6-4-8-29-14)12(9-22)20(24-11)30-10-16(23)27/h2-8,18,24H,10H2,1H3,(H2,23,27)(H,25,26,28)
InChIKeyGFHJMIXKKXPQAD-UHFFFAOYSA-N
XLogP3.44
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 2951610) is 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1.
What is the InChIKey of 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is GFHJMIXKKXPQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-11-17(19(28)26-21-25-13-5-2-3-7-15(13)31-21)18(14-6-4-8-29-14)12(9-22)20(24-11)30-10-16(23)27/h2-8,18,24H,10H2,1H3,(H2,23,27)(H,25,26,28).
What are the key properties of 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-oxoethyl)sulfanyl-N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2951610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).