N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide

C28H28FN3O3S — CID 23087384

IUPACN-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C28H28FN3O3S/c1-34-20-10-11-21(28-31-23-7-3-4-8-26(23)36-28)24(18-20)30-27(33)19-9-12-25(22(29)17-19)35-16-15-32-13-5-2-6-14-32/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3,(H,30,33)
InChIKeyQGGCOTXYHUSINP-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.23
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide

N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide (PubChem CID 23087384) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide
PubChem CID23087384
Molecular FormulaC28H28FN3O3S
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C28H28FN3O3S/c1-34-20-10-11-21(28-31-23-7-3-4-8-26(23)36-28)24(18-20)30-27(33)19-9-12-25(22(29)17-19)35-16-15-32-13-5-2-6-14-32/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3,(H,30,33)
InChIKeyQGGCOTXYHUSINP-UHFFFAOYSA-N
XLogP6.23
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide (CID 23087384) is N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide is COc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(OCCN3CCCCC3)c(F)c2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide?
The InChIKey is QGGCOTXYHUSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-34-20-10-11-21(28-31-23-7-3-4-8-26(23)36-28)24(18-20)30-27(33)19-9-12-25(22(29)17-19)35-16-15-32-13-5-2-6-14-32/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3,(H,30,33).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide?
N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide has a molecular weight of 505.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-5-methoxyphenyl]-3-fluoro-4-(2-piperidin-1-ylethoxy)benzamide is sourced from PubChem (CID 23087384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).