3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid

C30H27Cl2N3O3S — CID 10257629

IUPAC3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c31-25-12-10-23(16-26(25)32)27-18-39-30(34-27)35(24-11-9-20-3-1-2-4-22(20)15-24)17-19-5-7-21(8-6-19)29(38)33-14-13-28(36)37/h5-12,15-16,18H,1-4,13-14,17H2,(H,33,38)(H,36,37)
InChIKeyHHLCSKJKCZOHTH-UHFFFAOYSA-N
MW580.54 g/mol
LogP7.54
Rot. Bonds9

About 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10257629) has the molecular formula C30H27Cl2N3O3S and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID10257629
Molecular FormulaC30H27Cl2N3O3S
Molecular Weight580.54 g/mol
Exact Mass579.12
IUPAC Name3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c31-25-12-10-23(16-26(25)32)27-18-39-30(34-27)35(24-11-9-20-3-1-2-4-22(20)15-24)17-19-5-7-21(8-6-19)29(38)33-14-13-28(36)37/h5-12,15-16,18H,1-4,13-14,17H2,(H,33,38)(H,36,37)
InChIKeyHHLCSKJKCZOHTH-UHFFFAOYSA-N
XLogP7.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Aminothiazole, 1
CID 9871912
beta-Alanine, N-[4-[[[4-(4-chlorophenyl)-2-thiazolyl][4-(trifluoromethyl)phenyl]amino]methyl]benzoyl]-
CID 9985258
Aminothiazole, 16
CID 10030697
Aminothiazole, 9
CID 20775916
Aminothiazole, 4
CID 22496371
Aminothiazole, 15
CID 22496373
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 5
CID 22496431
Aminothiazole, 24
CID 22496457
Aminothiazole, 7
CID 22496459
Aminothiazole, 11
CID 22496477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 10257629) is 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is HHLCSKJKCZOHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3S/c31-25-12-10-23(16-26(25)32)27-18-39-30(34-27)35(24-11-9-20-3-1-2-4-22(20)15-24)17-19-5-7-21(8-6-19)29(38)33-14-13-28(36)37/h5-12,15-16,18H,1-4,13-14,17H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.54 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10257629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).