2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone

C21H22Cl2N4OS — CID 139631526

IUPAC2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone
SMILESCCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(C(=O)c1cnc[nH]1)C1CC1
InChIInChI=1S/C21H22Cl2N4OS/c1-3-8-27(19(13-4-5-13)20(28)17-10-24-11-25-17)21-26-18(12(2)29-21)15-7-6-14(22)9-16(15)23/h6-7,9-11,13,19H,3-5,8H2,1-2H3,(H,24,25)
InChIKeyGWYXESUHCVUDBH-UHFFFAOYSA-N
MW449.41 g/mol
LogP6.03
Rot. Bonds8

About 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone

2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone (PubChem CID 139631526) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone
PubChem CID139631526
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone
SMILESCCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(C(=O)c1cnc[nH]1)C1CC1
InChIInChI=1S/C21H22Cl2N4OS/c1-3-8-27(19(13-4-5-13)20(28)17-10-24-11-25-17)21-26-18(12(2)29-21)15-7-6-14(22)9-16(15)23/h6-7,9-11,13,19H,3-5,8H2,1-2H3,(H,24,25)
InChIKeyGWYXESUHCVUDBH-UHFFFAOYSA-N
XLogP6.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone (CID 139631526) is 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone is CCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(C(=O)c1cnc[nH]1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone?
The InChIKey is GWYXESUHCVUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-3-8-27(19(13-4-5-13)20(28)17-10-24-11-25-17)21-26-18(12(2)29-21)15-7-6-14(22)9-16(15)23/h6-7,9-11,13,19H,3-5,8H2,1-2H3,(H,24,25).
What are the key properties of 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone?
2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone has a molecular weight of 449.41 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]-1-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 139631526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).