2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide

C15H17Cl2N5O2S — CID 91359209

IUPAC2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N5O2S/c1-15(19-2,12(18)23)11-7-25-14(21-11)22-13(24)20-6-8-3-4-9(16)10(17)5-8/h3-5,7,19H,6H2,1-2H3,(H2,18,23)(H2,20,21,22,24)
InChIKeyHSTHWZLFJJIRQT-UHFFFAOYSA-N
MW402.31 g/mol
LogP2.69
Rot. Bonds6

About 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide

2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide (PubChem CID 91359209) has the molecular formula C15H17Cl2N5O2S and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
PubChem CID91359209
Molecular FormulaC15H17Cl2N5O2S
Molecular Weight402.31 g/mol
Exact Mass401.05
IUPAC Name2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N5O2S/c1-15(19-2,12(18)23)11-7-25-14(21-11)22-13(24)20-6-8-3-4-9(16)10(17)5-8/h3-5,7,19H,6H2,1-2H3,(H2,18,23)(H2,20,21,22,24)
InChIKeyHSTHWZLFJJIRQT-UHFFFAOYSA-N
XLogP2.69
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
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-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
CID 87095383
1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 91546530
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide (CID 91359209) is 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide?
The InChIKey is HSTHWZLFJJIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5O2S/c1-15(19-2,12(18)23)11-7-25-14(21-11)22-13(24)20-6-8-3-4-9(16)10(17)5-8/h3-5,7,19H,6H2,1-2H3,(H2,18,23)(H2,20,21,22,24).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide?
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide has a molecular weight of 402.31 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 91359209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).