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

C30H31N5O3S — CID 171791984

IUPAC4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCOCC(OCc1cscn1)c1ccc(C(=O)N[C@H](C)c2cc(-c3cnn(C)c3)nc3ccccc23)c(C)c1
InChIInChI=1S/C30H31N5O3S/c1-19-11-21(29(16-37-4)38-15-23-17-39-18-31-23)9-10-24(19)30(36)33-20(2)26-12-28(22-13-32-35(3)14-22)34-27-8-6-5-7-25(26)27/h5-14,17-18,20,29H,15-16H2,1-4H3,(H,33,36)/t20-,29?/m1/s1
InChIKeySVBQXYDEBMGSPX-CUXXENAFSA-N
MW541.68 g/mol
LogP5.80
Rot. Bonds10

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

4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (PubChem CID 171791984) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
PubChem CID171791984
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCOCC(OCc1cscn1)c1ccc(C(=O)N[C@H](C)c2cc(-c3cnn(C)c3)nc3ccccc23)c(C)c1
InChIInChI=1S/C30H31N5O3S/c1-19-11-21(29(16-37-4)38-15-23-17-39-18-31-23)9-10-24(19)30(36)33-20(2)26-12-28(22-13-32-35(3)14-22)34-27-8-6-5-7-25(26)27/h5-14,17-18,20,29H,15-16H2,1-4H3,(H,33,36)/t20-,29?/m1/s1
InChIKeySVBQXYDEBMGSPX-CUXXENAFSA-N
XLogP5.80
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The IUPAC name of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (CID 171791984) is 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The canonical SMILES for 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is COCC(OCc1cscn1)c1ccc(C(=O)N[C@H](C)c2cc(-c3cnn(C)c3)nc3ccccc23)c(C)c1.
What is the InChIKey of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The InChIKey is SVBQXYDEBMGSPX-CUXXENAFSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-19-11-21(29(16-37-4)38-15-23-17-39-18-31-23)9-10-24(19)30(36)33-20(2)26-12-28(22-13-32-35(3)14-22)34-27-8-6-5-7-25(26)27/h5-14,17-18,20,29H,15-16H2,1-4H3,(H,33,36)/t20-,29?/m1/s1.
What are the key properties of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide has a molecular weight of 541.68 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is sourced from PubChem (CID 171791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).