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

C30H28N6O2S — CID 171791991

IUPAC2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NC2(c3cscn3)CC2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C30H28N6O2S/c1-18-12-20(28(37)35-30(10-11-30)27-16-39-17-31-27)8-9-22(18)29(38)33-19(2)24-13-26(21-14-32-36(3)15-21)34-25-7-5-4-6-23(24)25/h4-9,12-17,19H,10-11H2,1-3H3,(H,33,38)(H,35,37)/t19-/m1/s1
InChIKeyFEJGUFPYKHXFBO-LJQANCHMSA-N
MW536.66 g/mol
LogP5.31
Rot. Bonds7

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

2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide (PubChem CID 171791991) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide
PubChem CID171791991
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NC2(c3cscn3)CC2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C30H28N6O2S/c1-18-12-20(28(37)35-30(10-11-30)27-16-39-17-31-27)8-9-22(18)29(38)33-19(2)24-13-26(21-14-32-36(3)15-21)34-25-7-5-4-6-23(24)25/h4-9,12-17,19H,10-11H2,1-3H3,(H,33,38)(H,35,37)/t19-/m1/s1
InChIKeyFEJGUFPYKHXFBO-LJQANCHMSA-N
XLogP5.31
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.31
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-(1,3-thiazol-4-yl)cyclopropyl]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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide (CID 171791991) is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]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-(1,3-thiazol-4-yl)cyclopropyl]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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide is Cc1cc(C(=O)NC2(c3cscn3)CC2)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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide?
The InChIKey is FEJGUFPYKHXFBO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-18-12-20(28(37)35-30(10-11-30)27-16-39-17-31-27)8-9-22(18)29(38)33-19(2)24-13-26(21-14-32-36(3)15-21)34-25-7-5-4-6-23(24)25/h4-9,12-17,19H,10-11H2,1-3H3,(H,33,38)(H,35,37)/t19-/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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide?
2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[1-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide has a molecular weight of 536.66 g/mol, XLogP of 5.31, 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-(1,3-thiazol-4-yl)cyclopropyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171791991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).