1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea

C22H26Cl2N4O2S — CID 87718501

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCC2CCCN3CCCC=C23)cs1
InChIInChI=1S/C22H26Cl2N4O2S/c23-18-7-6-15(10-19(18)24)11-25-21(29)27-22-26-17(14-31-22)13-30-12-16-4-3-9-28-8-2-1-5-20(16)28/h5-7,10,14,16H,1-4,8-9,11-13H2,(H2,25,26,27,29)
InChIKeyOTEQADXRYUBFGO-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.68
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87718501) has the molecular formula C22H26Cl2N4O2S and a molecular weight of 481.45 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
PubChem CID87718501
Molecular FormulaC22H26Cl2N4O2S
Molecular Weight481.45 g/mol
Exact Mass480.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCC2CCCN3CCCC=C23)cs1
InChIInChI=1S/C22H26Cl2N4O2S/c23-18-7-6-15(10-19(18)24)11-25-21(29)27-22-26-17(14-31-22)13-30-12-16-4-3-9-28-8-2-1-5-20(16)28/h5-7,10,14,16H,1-4,8-9,11-13H2,(H2,25,26,27,29)
InChIKeyOTEQADXRYUBFGO-UHFFFAOYSA-N
XLogP5.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
CID 87726708
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
CID 87736854
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
CID 91359209
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
CID 25050874
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756
[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
CID 87095383

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea (CID 87718501) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea is O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(COCC2CCCN3CCCC=C23)cs1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is OTEQADXRYUBFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2S/c23-18-7-6-15(10-19(18)24)11-25-21(29)27-22-26-17(14-31-22)13-30-12-16-4-3-9-28-8-2-1-5-20(16)28/h5-7,10,14,16H,1-4,8-9,11-13H2,(H2,25,26,27,29).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 481.45 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87718501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).