2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide

C28H26N6O2S — CID 171792361

IUPAC2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H26N6O2S/c1-17-10-19(27(35)29-13-21-15-37-16-30-21)8-9-22(17)28(36)32-18(2)24-11-26(20-12-31-34(3)14-20)33-25-7-5-4-6-23(24)25/h4-12,14-16,18H,13H2,1-3H3,(H,29,35)(H,32,36)/t18-/m1/s1
InChIKeyJAWRSCZGHLPVMC-GOSISDBHSA-N
MW510.62 g/mol
LogP4.82
Rot. Bonds7

About 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide

2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 171792361) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID171792361
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC Name2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H26N6O2S/c1-17-10-19(27(35)29-13-21-15-37-16-30-21)8-9-22(17)28(36)32-18(2)24-11-26(20-12-31-34(3)14-20)33-25-7-5-4-6-23(24)25/h4-12,14-16,18H,13H2,1-3H3,(H,29,35)(H,32,36)/t18-/m1/s1
InChIKeyJAWRSCZGHLPVMC-GOSISDBHSA-N
XLogP4.82
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide (CID 171792361) is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide is Cc1cc(C(=O)NCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.
What is the InChIKey of 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is JAWRSCZGHLPVMC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-17-10-19(27(35)29-13-21-15-37-16-30-21)8-9-22(17)28(36)32-18(2)24-11-26(20-12-31-34(3)14-20)33-25-7-5-4-6-23(24)25/h4-12,14-16,18H,13H2,1-3H3,(H,29,35)(H,32,36)/t18-/m1/s1.
What are the key properties of 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide?
2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 510.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 171792361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).