4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide

C32H33N5O3S — CID 171792325

IUPAC4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide
SMILESCOCC(OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)cc4nc(C)ccc34)CC2)c(C)c1
InChIInChI=1S/C32H33N5O3S/c1-20-11-22(30(17-39-4)40-16-25-18-41-19-33-25)6-8-26(20)31(38)36-32(9-10-32)28-12-23(24-14-34-37(3)15-24)13-29-27(28)7-5-21(2)35-29/h5-8,11-15,18-19,30H,9-10,16-17H2,1-4H3,(H,36,38)
InChIKeyQUPXVEDEPFVBFN-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.03
Rot. Bonds10

About 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide

4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide (PubChem CID 171792325) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide
PubChem CID171792325
Molecular FormulaC32H33N5O3S
Molecular Weight567.72 g/mol
Exact Mass567.23
IUPAC Name4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide
SMILESCOCC(OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)cc4nc(C)ccc34)CC2)c(C)c1
InChIInChI=1S/C32H33N5O3S/c1-20-11-22(30(17-39-4)40-16-25-18-41-19-33-25)6-8-26(20)31(38)36-32(9-10-32)28-12-23(24-14-34-37(3)15-24)13-29-27(28)7-5-21(2)35-29/h5-8,11-15,18-19,30H,9-10,16-17H2,1-4H3,(H,36,38)
InChIKeyQUPXVEDEPFVBFN-UHFFFAOYSA-N
XLogP6.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.03
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-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide?
The IUPAC name of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide (CID 171792325) is 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide?
The canonical SMILES for 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide is COCC(OCc1cscn1)c1ccc(C(=O)NC2(c3cc(-c4cnn(C)c4)cc4nc(C)ccc34)CC2)c(C)c1.
What is the InChIKey of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide?
The InChIKey is QUPXVEDEPFVBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-20-11-22(30(17-39-4)40-16-25-18-41-19-33-25)6-8-26(20)31(38)36-32(9-10-32)28-12-23(24-14-34-37(3)15-24)13-29-27(28)7-5-21(2)35-29/h5-8,11-15,18-19,30H,9-10,16-17H2,1-4H3,(H,36,38).
What are the key properties of 4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide?
4-[2-methoxy-1-(1,3-thiazol-4-ylmethoxy)ethyl]-2-methyl-N-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide has a molecular weight of 567.72 g/mol, XLogP of 6.03, 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-[1-[2-methyl-7-(1-methylpyrazol-4-yl)quinolin-5-yl]cyclopropyl]benzamide is sourced from PubChem (CID 171792325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).