3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone

C26H26N2O2S — CID 68681549

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2cccc(OCc3ccccc3)c2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C26H26N2O2S/c29-26(28-15-7-12-20-10-4-5-14-24(20)28)23-18-31-25(27-23)21-11-6-13-22(16-21)30-17-19-8-2-1-3-9-19/h1-3,6,8-9,11,13-14,16,18,20H,4-5,7,10,12,15,17H2
InChIKeyAJWPFYAUBQMMED-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.31
Rot. Bonds5

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68681549) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68681549
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2cccc(OCc3ccccc3)c2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C26H26N2O2S/c29-26(28-15-7-12-20-10-4-5-14-24(20)28)23-18-31-25(27-23)21-11-6-13-22(16-21)30-17-19-8-2-1-3-9-19/h1-3,6,8-9,11,13-14,16,18,20H,4-5,7,10,12,15,17H2
InChIKeyAJWPFYAUBQMMED-UHFFFAOYSA-N
XLogP6.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 69267168
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 174558780
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68682593
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 87539757
2-[3-[(4-chlorophenyl)methoxy]phenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066640
N-cyclopropyl-2-[3-[(3-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46066573
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
CID 66849936

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 68681549) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2cccc(OCc3ccccc3)c2)n1)N1CCCC2CCCC=C21.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is AJWPFYAUBQMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-26(28-15-7-12-20-10-4-5-14-24(20)28)23-18-31-25(27-23)21-11-6-13-22(16-21)30-17-19-8-2-1-3-9-19/h1-3,6,8-9,11,13-14,16,18,20H,4-5,7,10,12,15,17H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 430.57 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).