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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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).