2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C22H25N3O3S2 — CID 25099433

IUPAC2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14(2)7-8-15-5-3-4-6-18(15)23-12-17-9-10-19(30-17)21(28)25-22-24-16(13-29-22)11-20(26)27/h3-6,9-10,13-14,23H,7-8,11-12H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyBAJHOLKNLOUWAK-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.28
Rot. Bonds10

About 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 25099433) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID25099433
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14(2)7-8-15-5-3-4-6-18(15)23-12-17-9-10-19(30-17)21(28)25-22-24-16(13-29-22)11-20(26)27/h3-6,9-10,13-14,23H,7-8,11-12H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyBAJHOLKNLOUWAK-UHFFFAOYSA-N
XLogP5.28
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 25099433) is 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BAJHOLKNLOUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14(2)7-8-15-5-3-4-6-18(15)23-12-17-9-10-19(30-17)21(28)25-22-24-16(13-29-22)11-20(26)27/h3-6,9-10,13-14,23H,7-8,11-12H2,1-2H3,(H,26,27)(H,24,25,28).
What are the key properties of 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 443.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[2-(3-methylbutyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25099433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).