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

C32H32N6O3S — CID 171792130

IUPACN-[1-[2-[1-[2-(dimethylamino)-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(=O)N(C)C)c3)nc3ccccc23)CC1
InChIInChI=1S/C32H32N6O3S/c1-21-12-22(17-41-18-24-19-42-20-33-24)8-9-25(21)31(40)36-32(10-11-32)27-13-29(35-28-7-5-4-6-26(27)28)23-14-34-38(15-23)16-30(39)37(2)3/h4-9,12-15,19-20H,10-11,16-18H2,1-3H3,(H,36,40)
InChIKeyKXZMCPIALVXMHQ-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.09
Rot. Bonds10

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

N-[1-[2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (PubChem CID 171792130) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[1-[2-[1-[2-(dimethylamino)-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-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
PubChem CID171792130
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC NameN-[1-[2-[1-[2-(dimethylamino)-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(=O)N(C)C)c3)nc3ccccc23)CC1
InChIInChI=1S/C32H32N6O3S/c1-21-12-22(17-41-18-24-19-42-20-33-24)8-9-25(21)31(40)36-32(10-11-32)27-13-29(35-28-7-5-4-6-26(27)28)23-14-34-38(15-23)16-30(39)37(2)3/h4-9,12-15,19-20H,10-11,16-18H2,1-3H3,(H,36,40)
InChIKeyKXZMCPIALVXMHQ-UHFFFAOYSA-N
XLogP5.09
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[2-(dimethylamino)-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-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (CID 171792130) is N-[1-[2-[1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(=O)N(C)C)c3)nc3ccccc23)CC1.
What is the InChIKey of N-[1-[2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The InChIKey is KXZMCPIALVXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-21-12-22(17-41-18-24-19-42-20-33-24)8-9-25(21)31(40)36-32(10-11-32)27-13-29(35-28-7-5-4-6-26(27)28)23-14-34-38(15-23)16-30(39)37(2)3/h4-9,12-15,19-20H,10-11,16-18H2,1-3H3,(H,36,40).
What are the key properties of N-[1-[2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
N-[1-[2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide has a molecular weight of 580.71 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is sourced from PubChem (CID 171792130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).