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

C31H31N5O3S — CID 171792141

IUPAC4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
SMILESCOC[C@H](OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)nc4ccccc34)CC2)c(C)c1
InChIInChI=1S/C31H31N5O3S/c1-20-12-21(29(17-38-3)39-16-23-18-40-19-32-23)8-9-24(20)30(37)35-31(10-11-31)26-13-28(22-14-33-36(2)15-22)34-27-7-5-4-6-25(26)27/h4-9,12-15,18-19,29H,10-11,16-17H2,1-3H3,(H,35,37)/t29-/m0/s1
InChIKeyMSTHKDNKFSZPLA-LJAQVGFWSA-N
MW553.69 g/mol
LogP5.72
Rot. Bonds10

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

4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (PubChem CID 171792141) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
PubChem CID171792141
Molecular FormulaC31H31N5O3S
Molecular Weight553.69 g/mol
Exact Mass553.21
IUPAC Name4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
SMILESCOC[C@H](OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)nc4ccccc34)CC2)c(C)c1
InChIInChI=1S/C31H31N5O3S/c1-20-12-21(29(17-38-3)39-16-23-18-40-19-32-23)8-9-24(20)30(37)35-31(10-11-31)26-13-28(22-14-33-36(2)15-22)34-27-7-5-4-6-25(26)27/h4-9,12-15,18-19,29H,10-11,16-17H2,1-3H3,(H,35,37)/t29-/m0/s1
InChIKeyMSTHKDNKFSZPLA-LJAQVGFWSA-N
XLogP5.72
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The IUPAC name of 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (CID 171792141) is 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The canonical SMILES for 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is COC[C@H](OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)nc4ccccc34)CC2)c(C)c1.
What is the InChIKey of 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The InChIKey is MSTHKDNKFSZPLA-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-20-12-21(29(17-38-3)39-16-23-18-40-19-32-23)8-9-24(20)30(37)35-31(10-11-31)26-13-28(22-14-33-36(2)15-22)34-27-7-5-4-6-25(26)27/h4-9,12-15,18-19,29H,10-11,16-17H2,1-3H3,(H,35,37)/t29-/m0/s1.
What are the key properties of 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide has a molecular weight of 553.69 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is sourced from PubChem (CID 171792141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).