4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C22H31N3O4S — CID 42771492

IUPAC4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCOC)CC(=O)Nc2nc(C)c(C)s2)cc1
InChIInChI=1S/C22H31N3O4S/c1-5-6-14-29-19-10-8-18(9-11-19)21(27)25(12-7-13-28-4)15-20(26)24-22-23-16(2)17(3)30-22/h8-11H,5-7,12-15H2,1-4H3,(H,23,24,26)
InChIKeyAODGOTFXOREUOD-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.06
Rot. Bonds12

About 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42771492) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID42771492
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCOC)CC(=O)Nc2nc(C)c(C)s2)cc1
InChIInChI=1S/C22H31N3O4S/c1-5-6-14-29-19-10-8-18(9-11-19)21(27)25(12-7-13-28-4)15-20(26)24-22-23-16(2)17(3)30-22/h8-11H,5-7,12-15H2,1-4H3,(H,23,24,26)
InChIKeyAODGOTFXOREUOD-UHFFFAOYSA-N
XLogP4.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 4132803
4-butoxy-N-[2-(diethylamino)ethyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4219815
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 4638908
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
CID 42771489
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4204800
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methyl-3-nitrobenzamide
CID 5212449
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
CID 4302806
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3310913
4-ethyl-N-(3-methoxypropyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4062814
4-butoxy-N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 5082068
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
CID 3426870
4-butyl-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4051876

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 42771492) is 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is CCCCOc1ccc(C(=O)N(CCCOC)CC(=O)Nc2nc(C)c(C)s2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is AODGOTFXOREUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-5-6-14-29-19-10-8-18(9-11-19)21(27)25(12-7-13-28-4)15-20(26)24-22-23-16(2)17(3)30-22/h8-11H,5-7,12-15H2,1-4H3,(H,23,24,26).
What are the key properties of 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 433.57 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42771492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).