2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide

C24H27N3O2S — CID 123467518

IUPAC2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide
SMILESCCCCNc1cc(OC)ccc1C(=O)Nc1ccc(-c2csc(C3CC3)n2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-4-13-25-21-14-19(29-2)11-12-20(21)23(28)26-18-9-7-16(8-10-18)22-15-30-24(27-22)17-5-6-17/h7-12,14-15,17,25H,3-6,13H2,1-2H3,(H,26,28)
InChIKeyIMGYMYGXMKTCHZ-UHFFFAOYSA-N
MW421.57 g/mol
LogP6.16
Rot. Bonds9

About 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide

2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide (PubChem CID 123467518) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide
PubChem CID123467518
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide
SMILESCCCCNc1cc(OC)ccc1C(=O)Nc1ccc(-c2csc(C3CC3)n2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-4-13-25-21-14-19(29-2)11-12-20(21)23(28)26-18-9-7-16(8-10-18)22-15-30-24(27-22)17-5-6-17/h7-12,14-15,17,25H,3-6,13H2,1-2H3,(H,26,28)
InChIKeyIMGYMYGXMKTCHZ-UHFFFAOYSA-N
XLogP6.16
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide?
The IUPAC name of 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide (CID 123467518) is 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide?
The canonical SMILES for 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide is CCCCNc1cc(OC)ccc1C(=O)Nc1ccc(-c2csc(C3CC3)n2)cc1.
What is the InChIKey of 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide?
The InChIKey is IMGYMYGXMKTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-4-13-25-21-14-19(29-2)11-12-20(21)23(28)26-18-9-7-16(8-10-18)22-15-30-24(27-22)17-5-6-17/h7-12,14-15,17,25H,3-6,13H2,1-2H3,(H,26,28).
What are the key properties of 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide?
2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide has a molecular weight of 421.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 123467518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).