N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide

C26H29N3O2S — CID 46953045

IUPACN-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(CC(=O)N(C)c2nc(-c3ccc4c(c3)CCCN4C(=O)C(C)C)cs2)c1
InChIInChI=1S/C26H29N3O2S/c1-17(2)25(31)29-12-6-9-21-15-20(10-11-23(21)29)22-16-32-26(27-22)28(4)24(30)14-19-8-5-7-18(3)13-19/h5,7-8,10-11,13,15-17H,6,9,12,14H2,1-4H3
InChIKeyHPPFGUFZCRVQQQ-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.26
Rot. Bonds5

About N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide

N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46953045) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID46953045
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(CC(=O)N(C)c2nc(-c3ccc4c(c3)CCCN4C(=O)C(C)C)cs2)c1
InChIInChI=1S/C26H29N3O2S/c1-17(2)25(31)29-12-6-9-21-15-20(10-11-23(21)29)22-16-32-26(27-22)28(4)24(30)14-19-8-5-7-18(3)13-19/h5,7-8,10-11,13,15-17H,6,9,12,14H2,1-4H3
InChIKeyHPPFGUFZCRVQQQ-UHFFFAOYSA-N
XLogP5.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide (CID 46953045) is N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide is Cc1cccc(CC(=O)N(C)c2nc(-c3ccc4c(c3)CCCN4C(=O)C(C)C)cs2)c1.
What is the InChIKey of N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HPPFGUFZCRVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-17(2)25(31)29-12-6-9-21-15-20(10-11-23(21)29)22-16-32-26(27-22)28(4)24(30)14-19-8-5-7-18(3)13-19/h5,7-8,10-11,13,15-17H,6,9,12,14H2,1-4H3.
What are the key properties of N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide?
N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylphenyl)-N-[4-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46953045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).