N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide

C27H27N3O2S — CID 44526990

IUPACN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31)
InChIKeyWTXAICLPHKNGHR-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.90
Rot. Bonds6

About N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide

N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide (PubChem CID 44526990) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide
PubChem CID44526990
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31)
InChIKeyWTXAICLPHKNGHR-UHFFFAOYSA-N
XLogP5.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide?
The IUPAC name of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide (CID 44526990) is N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1.
What is the InChIKey of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide?
The InChIKey is WTXAICLPHKNGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31).
What are the key properties of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide?
N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide is sourced from PubChem (CID 44526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).