N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide

C21H29N3O4S — CID 4991608

IUPACN-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)c2ccccc2C)n1
InChIInChI=1S/C21H29N3O4S/c1-16-8-4-5-9-17(16)21(26)24(11-7-13-28-3)14-19-23-18(15-29-19)20(25)22-10-6-12-27-2/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,25)
InChIKeyIRXOGEPNLGKANU-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.90
Rot. Bonds12

About N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4991608) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4991608
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)c2ccccc2C)n1
InChIInChI=1S/C21H29N3O4S/c1-16-8-4-5-9-17(16)21(26)24(11-7-13-28-3)14-19-23-18(15-29-19)20(25)22-10-6-12-27-2/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,25)
InChIKeyIRXOGEPNLGKANU-UHFFFAOYSA-N
XLogP2.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.90
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

2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643
2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4637822
2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 5126664
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766856
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
2-[[(2-bromobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 5037359
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 4991608) is N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(CCCOC)C(=O)c2ccccc2C)n1.
What is the InChIKey of N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IRXOGEPNLGKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-16-8-4-5-9-17(16)21(26)24(11-7-13-28-3)14-19-23-18(15-29-19)20(25)22-10-6-12-27-2/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,25).
What are the key properties of N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4991608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).