N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide

C29H28FN3O4S — CID 90061607

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1
InChIInChI=1S/C29H28FN3O4S/c1-33-13-11-19(12-14-33)37-26-10-9-18(15-27(26)36-2)29(35)31-16-25(34)24-8-4-7-23(32-24)21-17-38-28-20(21)5-3-6-22(28)30/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,31,35)
InChIKeyLGKXMSWUBIWCFO-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.20
Rot. Bonds8

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 90061607) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID90061607
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1
InChIInChI=1S/C29H28FN3O4S/c1-33-13-11-19(12-14-33)37-26-10-9-18(15-27(26)36-2)29(35)31-16-25(34)24-8-4-7-23(32-24)21-17-38-28-20(21)5-3-6-22(28)30/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,31,35)
InChIKeyLGKXMSWUBIWCFO-UHFFFAOYSA-N
XLogP5.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide (CID 90061607) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCN(C)CC1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is LGKXMSWUBIWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-33-13-11-19(12-14-33)37-26-10-9-18(15-27(26)36-2)29(35)31-16-25(34)24-8-4-7-23(32-24)21-17-38-28-20(21)5-3-6-22(28)30/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,31,35).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 533.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 90061607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).