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

C30H28N6O3S — CID 171792332

IUPACN-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CC(N)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C30H28N6O3S/c1-19-10-20(15-39-16-22-17-40-18-32-22)6-7-23(19)29(38)35-30(8-9-30)25-11-27(34-26-5-3-2-4-24(25)26)21-12-33-36(13-21)14-28(31)37/h2-7,10-13,17-18H,8-9,14-16H2,1H3,(H2,31,37)(H,35,38)
InChIKeyPOJIUEPHSGFBRW-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.48
Rot. Bonds10

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

N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (PubChem CID 171792332) has the molecular formula C30H28N6O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
PubChem CID171792332
Molecular FormulaC30H28N6O3S
Molecular Weight552.66 g/mol
Exact Mass552.19
IUPAC NameN-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CC(N)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C30H28N6O3S/c1-19-10-20(15-39-16-22-17-40-18-32-22)6-7-23(19)29(38)35-30(8-9-30)25-11-27(34-26-5-3-2-4-24(25)26)21-12-33-36(13-21)14-28(31)37/h2-7,10-13,17-18H,8-9,14-16H2,1H3,(H2,31,37)(H,35,38)
InChIKeyPOJIUEPHSGFBRW-UHFFFAOYSA-N
XLogP4.48
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The IUPAC name of N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (CID 171792332) is N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.
What is the SMILES notation for N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The canonical SMILES for N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is Cc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CC(N)=O)c3)nc3ccccc23)CC1.
What is the InChIKey of N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The InChIKey is POJIUEPHSGFBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S/c1-19-10-20(15-39-16-22-17-40-18-32-22)6-7-23(19)29(38)35-30(8-9-30)25-11-27(34-26-5-3-2-4-24(25)26)21-12-33-36(13-21)14-28(31)37/h2-7,10-13,17-18H,8-9,14-16H2,1H3,(H2,31,37)(H,35,38).
What are the key properties of N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide has a molecular weight of 552.66 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is sourced from PubChem (CID 171792332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).