N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19N5O4S2 — CID 5308547

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N5O4S2/c1-25-18(10-26-14-4-2-3-5-17(14)32-21(26)28)23-24-20(25)31-11-19(27)22-9-13-6-7-15-16(8-13)30-12-29-15/h2-8H,9-12H2,1H3,(H,22,27)
InChIKeyKPXVITIBQIIUBJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.38
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308547) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308547
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N5O4S2/c1-25-18(10-26-14-4-2-3-5-17(14)32-21(26)28)23-24-20(25)31-11-19(27)22-9-13-6-7-15-16(8-13)30-12-29-15/h2-8H,9-12H2,1H3,(H,22,27)
InChIKeyKPXVITIBQIIUBJ-UHFFFAOYSA-N
XLogP2.38
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308547) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KPXVITIBQIIUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-25-18(10-26-14-4-2-3-5-17(14)32-21(26)28)23-24-20(25)31-11-19(27)22-9-13-6-7-15-16(8-13)30-12-29-15/h2-8H,9-12H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).