3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane

C27H35Cl2N3O2S — CID 156849691

IUPAC3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
SMILESCC.CC(C)Cc1sc(N(CCC(=O)NCCO)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O2S.C2H6/c1-17(2)14-22-24(19-8-9-20(26)21(27)15-19)29-25(33-22)30(12-10-23(32)28-11-13-31)16-18-6-4-3-5-7-18;1-2/h3-9,15,17,31H,10-14,16H2,1-2H3,(H,28,32);1-2H3
InChIKeyKBYYFMRMPYUWCF-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.85
Rot. Bonds11

About 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane (PubChem CID 156849691) has the molecular formula C27H35Cl2N3O2S and a molecular weight of 536.57 g/mol. Its IUPAC name is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane.

Molecular Properties

Compound Name3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
PubChem CID156849691
Molecular FormulaC27H35Cl2N3O2S
Molecular Weight536.57 g/mol
Exact Mass535.18
IUPAC Name3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
SMILESCC.CC(C)Cc1sc(N(CCC(=O)NCCO)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O2S.C2H6/c1-17(2)14-22-24(19-8-9-20(26)21(27)15-19)29-25(33-22)30(12-10-23(32)28-11-13-31)16-18-6-4-3-5-7-18;1-2/h3-9,15,17,31H,10-14,16H2,1-2H3,(H,28,32);1-2H3
InChIKeyKBYYFMRMPYUWCF-UHFFFAOYSA-N
XLogP6.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
CID 156849029
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
CID 156849462
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
CID 166023459
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850145
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanenitrile;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanimidamide;phosphoryl trichloride
CID 167592044
tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
CID 156849602

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane?
The IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane (CID 156849691) is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane.
What is the SMILES notation for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane?
The canonical SMILES for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane is CC.CC(C)Cc1sc(N(CCC(=O)NCCO)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane?
The InChIKey is KBYYFMRMPYUWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2S.C2H6/c1-17(2)14-22-24(19-8-9-20(26)21(27)15-19)29-25(33-22)30(12-10-23(32)28-11-13-31)16-18-6-4-3-5-7-18;1-2/h3-9,15,17,31H,10-14,16H2,1-2H3,(H,28,32);1-2H3.
What are the key properties of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane?
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane has a molecular weight of 536.57 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane is sourced from PubChem (CID 156849691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).