1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine

C28H45ClFN5OS — CID 143186215

IUPAC1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine
SMILESCC.CCCN(C)CCC.CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2cnc(CN)s2)CC1
InChIInChI=1S/C19H22ClFN4OS.C7H17N.C2H6/c1-2-25(19(26)24-13-5-8-16(21)15(20)9-13)14-6-3-12(4-7-14)17-11-23-18(10-22)27-17;1-4-6-8(3)7-5-2;1-2/h3,5,8-9,11,14H,2,4,6-7,10,22H2,1H3,(H,24,26);4-7H2,1-3H3;1-2H3
InChIKeyMUQMYKMAHFIVEM-UHFFFAOYSA-N
MW554.22 g/mol
LogP7.65
Rot. Bonds9

About 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine

1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine (PubChem CID 143186215) has the molecular formula C28H45ClFN5OS and a molecular weight of 554.22 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine
PubChem CID143186215
Molecular FormulaC28H45ClFN5OS
Molecular Weight554.22 g/mol
Exact Mass553.30
IUPAC Name1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine
SMILESCC.CCCN(C)CCC.CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2cnc(CN)s2)CC1
InChIInChI=1S/C19H22ClFN4OS.C7H17N.C2H6/c1-2-25(19(26)24-13-5-8-16(21)15(20)9-13)14-6-3-12(4-7-14)17-11-23-18(10-22)27-17;1-4-6-8(3)7-5-2;1-2/h3,5,8-9,11,14H,2,4,6-7,10,22H2,1H3,(H,24,26);4-7H2,1-3H3;1-2H3
InChIKeyMUQMYKMAHFIVEM-UHFFFAOYSA-N
XLogP7.65
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.22
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea
CID 143186225
3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238814
N-(3-chloro-4-fluorophenyl)-5-(dipropylamino)pyridine-2-carboxamide
CID 109196641
N-(3-chloro-4-fluorophenyl)-2-[piperidin-4-yl(propyl)amino]acetamide
CID 119933053
3-(3,4-difluorophenyl)-1-ethyl-1-(oxan-4-yl)urea
CID 118783245
3-(3-chloro-4-fluorophenyl)-1-ethyl-1-[(1R)-6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl]urea
CID 156504364
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681188
3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
CID 61194987
1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 71108898
1-(4-aminocyclohexyl)-3-(3-chlorophenyl)-1-ethylurea
CID 79115256
5-(3-chloro-4-fluoroanilino)-N,N-dipropylpyridine-2-carboxamide
CID 109196558
3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea
CID 7072990

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine (CID 143186215) is 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine is CC.CCCN(C)CCC.CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2cnc(CN)s2)CC1.
What is the InChIKey of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine?
The InChIKey is MUQMYKMAHFIVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4OS.C7H17N.C2H6/c1-2-25(19(26)24-13-5-8-16(21)15(20)9-13)14-6-3-12(4-7-14)17-11-23-18(10-22)27-17;1-4-6-8(3)7-5-2;1-2/h3,5,8-9,11,14H,2,4,6-7,10,22H2,1H3,(H,24,26);4-7H2,1-3H3;1-2H3.
What are the key properties of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine?
1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine has a molecular weight of 554.22 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 143186215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).