1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride

C29H35Cl2N5OS — CID 174502230

IUPAC1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(CCc5cccs5)C(N)=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C29H33N5OS.2ClH/c1-22-10-11-26-27(31-22)8-3-9-28(26)33-18-16-32(17-19-33)14-12-23-5-2-6-24(21-23)34(29(30)35)15-13-25-7-4-20-36-25;;/h2-11,20-21H,12-19H2,1H3,(H2,30,35);2*1H
InChIKeyNYDKIWCZRCRWNC-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.94
Rot. Bonds8

About 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride

1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride (PubChem CID 174502230) has the molecular formula C29H35Cl2N5OS and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride.

Molecular Properties

Compound Name1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride
PubChem CID174502230
Molecular FormulaC29H35Cl2N5OS
Molecular Weight572.61 g/mol
Exact Mass571.19
IUPAC Name1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(CCc5cccs5)C(N)=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C29H33N5OS.2ClH/c1-22-10-11-26-27(31-22)8-3-9-28(26)33-18-16-32(17-19-33)14-12-23-5-2-6-24(21-23)34(29(30)35)15-13-25-7-4-20-36-25;;/h2-11,20-21H,12-19H2,1H3,(H2,30,35);2*1H
InChIKeyNYDKIWCZRCRWNC-UHFFFAOYSA-N
XLogP5.94
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride?
The IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride (CID 174502230) is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride.
What is the SMILES notation for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride?
The canonical SMILES for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(N(CCc5cccs5)C(N)=O)c4)CC3)cccc2n1.Cl.Cl.
What is the InChIKey of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride?
The InChIKey is NYDKIWCZRCRWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS.2ClH/c1-22-10-11-26-27(31-22)8-3-9-28(26)33-18-16-32(17-19-33)14-12-23-5-2-6-24(21-23)34(29(30)35)15-13-25-7-4-20-36-25;;/h2-11,20-21H,12-19H2,1H3,(H2,30,35);2*1H.
What are the key properties of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride?
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride has a molecular weight of 572.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride is sourced from PubChem (CID 174502230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).