N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide

C21H20N4O2S2 — CID 166205824

IUPACN-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide
SMILESCc1nc2c(s1)C(NC(=O)C(=O)Nc1ccc(Sc3ccncc3)cc1)CCC2
InChIInChI=1S/C21H20N4O2S2/c1-13-23-17-3-2-4-18(19(17)28-13)25-21(27)20(26)24-14-5-7-15(8-6-14)29-16-9-11-22-12-10-16/h5-12,18H,2-4H2,1H3,(H,24,26)(H,25,27)
InChIKeyJSBYBZDVTXVWDU-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.13
Rot. Bonds4

About N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide

N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide (PubChem CID 166205824) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide
PubChem CID166205824
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide
SMILESCc1nc2c(s1)C(NC(=O)C(=O)Nc1ccc(Sc3ccncc3)cc1)CCC2
InChIInChI=1S/C21H20N4O2S2/c1-13-23-17-3-2-4-18(19(17)28-13)25-21(27)20(26)24-14-5-7-15(8-6-14)29-16-9-11-22-12-10-16/h5-12,18H,2-4H2,1H3,(H,24,26)(H,25,27)
InChIKeyJSBYBZDVTXVWDU-UHFFFAOYSA-N
XLogP4.13
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide?
The IUPAC name of N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide (CID 166205824) is N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide.
What is the SMILES notation for N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide?
The canonical SMILES for N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide is Cc1nc2c(s1)C(NC(=O)C(=O)Nc1ccc(Sc3ccncc3)cc1)CCC2.
What is the InChIKey of N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide?
The InChIKey is JSBYBZDVTXVWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13-23-17-3-2-4-18(19(17)28-13)25-21(27)20(26)24-14-5-7-15(8-6-14)29-16-9-11-22-12-10-16/h5-12,18H,2-4H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide?
N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide has a molecular weight of 424.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-N'-(4-pyridin-4-ylsulfanylphenyl)oxamide is sourced from PubChem (CID 166205824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).