2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C24H27N3O3S — CID 145488943

IUPAC2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-16(2)7-10-18-5-3-4-6-21(18)25-14-17-8-11-19(12-9-17)23(30)27-24-26-20(15-31-24)13-22(28)29/h3-6,8-9,11-12,15-16,25H,7,10,13-14H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeySZPIDKVNLJYYCY-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.22
Rot. Bonds10

About 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145488943) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145488943
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-16(2)7-10-18-5-3-4-6-21(18)25-14-17-8-11-19(12-9-17)23(30)27-24-26-20(15-31-24)13-22(28)29/h3-6,8-9,11-12,15-16,25H,7,10,13-14H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeySZPIDKVNLJYYCY-UHFFFAOYSA-N
XLogP5.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145488943) is 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SZPIDKVNLJYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16(2)7-10-18-5-3-4-6-21(18)25-14-17-8-11-19(12-9-17)23(30)27-24-26-20(15-31-24)13-22(28)29/h3-6,8-9,11-12,15-16,25H,7,10,13-14H2,1-2H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 437.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(3-methylbutyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145488943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).