2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

C29H27N5O2S — CID 171792020

IUPAC2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C29H27N5O2S/c1-19-11-20(15-36-16-22-17-37-18-30-22)7-8-23(19)28(35)33-29(9-10-29)25-12-27(21-13-31-34(2)14-21)32-26-6-4-3-5-24(25)26/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,33,35)
InChIKeyUCHOMGGQUOMUSS-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.54
Rot. Bonds8

About 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (PubChem CID 171792020) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
PubChem CID171792020
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C29H27N5O2S/c1-19-11-20(15-36-16-22-17-37-18-30-22)7-8-23(19)28(35)33-29(9-10-29)25-12-27(21-13-31-34(2)14-21)32-26-6-4-3-5-24(25)26/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,33,35)
InChIKeyUCHOMGGQUOMUSS-UHFFFAOYSA-N
XLogP5.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The IUPAC name of 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (CID 171792020) is 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The canonical SMILES for 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is Cc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1.
What is the InChIKey of 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The InChIKey is UCHOMGGQUOMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-19-11-20(15-36-16-22-17-37-18-30-22)7-8-23(19)28(35)33-29(9-10-29)25-12-27(21-13-31-34(2)14-21)32-26-6-4-3-5-24(25)26/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,33,35).
What are the key properties of 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide has a molecular weight of 509.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is sourced from PubChem (CID 171792020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).