N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide

C21H18FN3O3S2 — CID 4787312

IUPACN-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide
SMILESCc1nc2c(cc(OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c3ccsc32)s1
InChIInChI=1S/C21H18FN3O3S2/c1-12-23-20-17(30-12)9-16(15-7-8-29-21(15)20)28-11-19(27)25(2)10-18(26)24-14-5-3-13(22)4-6-14/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyGDDCMXVCSLDAOF-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.43
Rot. Bonds6

About N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide

N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide (PubChem CID 4787312) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide
PubChem CID4787312
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC NameN-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide
SMILESCc1nc2c(cc(OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c3ccsc32)s1
InChIInChI=1S/C21H18FN3O3S2/c1-12-23-20-17(30-12)9-16(15-7-8-29-21(15)20)28-11-19(27)25(2)10-18(26)24-14-5-3-13(22)4-6-14/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyGDDCMXVCSLDAOF-UHFFFAOYSA-N
XLogP4.43
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide (CID 4787312) is N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide is Cc1nc2c(cc(OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c3ccsc32)s1.
What is the InChIKey of N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide?
The InChIKey is GDDCMXVCSLDAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-12-23-20-17(30-12)9-16(15-7-8-29-21(15)20)28-11-19(27)25(2)10-18(26)24-14-5-3-13(22)4-6-14/h3-9H,10-11H2,1-2H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide has a molecular weight of 443.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide is sourced from PubChem (CID 4787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).