2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

C28H27N5O2S — CID 171792212

IUPAC2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H27N5O2S/c1-18-10-20(14-35-15-22-16-36-17-29-22)8-9-23(18)28(34)31-19(2)25-11-27(21-12-30-33(3)13-21)32-26-7-5-4-6-24(25)26/h4-13,16-17,19H,14-15H2,1-3H3,(H,31,34)/t19-/m1/s1
InChIKeyOCMFCJHBQPCUBS-LJQANCHMSA-N
MW497.62 g/mol
LogP5.61
Rot. Bonds8

About 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (PubChem CID 171792212) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
PubChem CID171792212
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H27N5O2S/c1-18-10-20(14-35-15-22-16-36-17-29-22)8-9-23(18)28(34)31-19(2)25-11-27(21-12-30-33(3)13-21)32-26-7-5-4-6-24(25)26/h4-13,16-17,19H,14-15H2,1-3H3,(H,31,34)/t19-/m1/s1
InChIKeyOCMFCJHBQPCUBS-LJQANCHMSA-N
XLogP5.61
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532375
US9963446, Example 120
CID 118399047
US20240245673, Example 203
CID 171792306
US20240245673, Example 201
CID 171792361
US20240245673, Example 310
CID 171792068
2-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
CID 172071680
US20240245673, Example 351
CID 171791965
US20240245673, Example 264
CID 171791975
US20240245673, Example 268
CID 171791980
US20240245673, Example 331
CID 171791984
US20240245673, Example 314
CID 171791991
US20240245673, Example 301
CID 171792002

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (CID 171792212) is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is Cc1cc(COCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.
What is the InChIKey of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The InChIKey is OCMFCJHBQPCUBS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-10-20(14-35-15-22-16-36-17-29-22)8-9-23(18)28(34)31-19(2)25-11-27(21-12-30-33(3)13-21)32-26-7-5-4-6-24(25)26/h4-13,16-17,19H,14-15H2,1-3H3,(H,31,34)/t19-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide has a molecular weight of 497.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is sourced from PubChem (CID 171792212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).