3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid

C29H28ClN3O3S — CID 20775956

IUPAC3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C29H28ClN3O3S/c1-2-4-20-9-13-25(14-10-20)33(29-32-26(19-37-29)23-5-3-6-24(30)17-23)18-21-7-11-22(12-8-21)28(36)31-16-15-27(34)35/h3,5-14,17,19H,2,4,15-16,18H2,1H3,(H,31,36)(H,34,35)
InChIKeyPVSCNFAHQWAGCH-UHFFFAOYSA-N
MW534.08 g/mol
LogP6.96
Rot. Bonds11

About 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 20775956) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID20775956
Molecular FormulaC29H28ClN3O3S
Molecular Weight534.08 g/mol
Exact Mass533.15
IUPAC Name3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C29H28ClN3O3S/c1-2-4-20-9-13-25(14-10-20)33(29-32-26(19-37-29)23-5-3-6-24(30)17-23)18-21-7-11-22(12-8-21)28(36)31-16-15-27(34)35/h3,5-14,17,19H,2,4,15-16,18H2,1H3,(H,31,36)(H,34,35)
InChIKeyPVSCNFAHQWAGCH-UHFFFAOYSA-N
XLogP6.96
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
3-[[4-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496434
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
CID 22496457
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[[N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775887
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid (CID 20775956) is 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid is CCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cccc(Cl)c3)cs2)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is PVSCNFAHQWAGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-2-4-20-9-13-25(14-10-20)33(29-32-26(19-37-29)23-5-3-6-24(30)17-23)18-21-7-11-22(12-8-21)28(36)31-16-15-27(34)35/h3,5-14,17,19H,2,4,15-16,18H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 534.08 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).