(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C22H26N4O2S — CID 42169579

IUPAC(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CCC[C@H](C(=O)NCc4cccs4)C3)nc(C)c2c1
InChIInChI=1S/C22H26N4O2S/c1-3-28-17-8-9-20-19(12-17)15(2)24-22(25-20)26-10-4-6-16(14-26)21(27)23-13-18-7-5-11-29-18/h5,7-9,11-12,16H,3-4,6,10,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyKSHNVJRFMJOHCO-INIZCTEOSA-N
MW410.54 g/mol
LogP3.93
Rot. Bonds6

About (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 42169579) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID42169579
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CCC[C@H](C(=O)NCc4cccs4)C3)nc(C)c2c1
InChIInChI=1S/C22H26N4O2S/c1-3-28-17-8-9-20-19(12-17)15(2)24-22(25-20)26-10-4-6-16(14-26)21(27)23-13-18-7-5-11-29-18/h5,7-9,11-12,16H,3-4,6,10,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyKSHNVJRFMJOHCO-INIZCTEOSA-N
XLogP3.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 45177308
(3S)-1-(2,3-dimethylpyrido[2,3-b]pyrazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 95100975
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 45222783
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 26280928
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 45184040
(3S)-1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-thiophen-2-ylpropyl]piperidine-3-carboxamide
CID 42190788
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 118754407
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
CID 42275679
(3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
CID 26316213
1-(1-methyl-6-oxopyridazin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 53203951
1-(1-ethylbenzimidazol-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46959589
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 44754071

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 42169579) is (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is CCOc1ccc2nc(N3CCC[C@H](C(=O)NCc4cccs4)C3)nc(C)c2c1.
What is the InChIKey of (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is KSHNVJRFMJOHCO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-28-17-8-9-20-19(12-17)15(2)24-22(25-20)26-10-4-6-16(14-26)21(27)23-13-18-7-5-11-29-18/h5,7-9,11-12,16H,3-4,6,10,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 42169579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).