4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

C24H19N5OS2 — CID 46402929

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1cccnc1-n1cccn1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N5OS2/c30-23(26-15-19-5-3-12-25-22(19)29-14-4-13-27-29)18-10-8-17(9-11-18)16-31-24-28-20-6-1-2-7-21(20)32-24/h1-14H,15-16H2,(H,26,30)
InChIKeyBBGPTNAVGSLAAF-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.10
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 46402929) has the molecular formula C24H19N5OS2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
PubChem CID46402929
Molecular FormulaC24H19N5OS2
Molecular Weight457.58 g/mol
Exact Mass457.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1cccnc1-n1cccn1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N5OS2/c30-23(26-15-19-5-3-12-25-22(19)29-14-4-13-27-29)18-10-8-17(9-11-18)16-31-24-28-20-6-1-2-7-21(20)32-24/h1-14H,15-16H2,(H,26,30)
InChIKeyBBGPTNAVGSLAAF-UHFFFAOYSA-N
XLogP5.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (CID 46402929) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is O=C(NCc1cccnc1-n1cccn1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is BBGPTNAVGSLAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS2/c30-23(26-15-19-5-3-12-25-22(19)29-14-4-13-27-29)18-10-8-17(9-11-18)16-31-24-28-20-6-1-2-7-21(20)32-24/h1-14H,15-16H2,(H,26,30).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 46402929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).