2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide

C20H29N3O3S2 — CID 3376378

IUPAC2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H29N3O3S2/c1-3-5-12-21-20(24)18-15-27-19(22-18)14-23(13-6-4-2)28(25,26)16-17-10-8-7-9-11-17/h7-11,15H,3-6,12-14,16H2,1-2H3,(H,21,24)
InChIKeyFOMSBTXLDBDDID-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.81
Rot. Bonds12

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

2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide (PubChem CID 3376378) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
PubChem CID3376378
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H29N3O3S2/c1-3-5-12-21-20(24)18-15-27-19(22-18)14-23(13-6-4-2)28(25,26)16-17-10-8-7-9-11-17/h7-11,15H,3-6,12-14,16H2,1-2H3,(H,21,24)
InChIKeyFOMSBTXLDBDDID-UHFFFAOYSA-N
XLogP3.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide
CID 6083418
2-[[butylsulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765779
2-[[benzenesulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765774
2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207
N-butyl-2-[[butyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3323759
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4300335
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180

Frequently Asked Questions

What is the IUPAC name of 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide (CID 3376378) is 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide?
The InChIKey is FOMSBTXLDBDDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-3-5-12-21-20(24)18-15-27-19(22-18)14-23(13-6-4-2)28(25,26)16-17-10-8-7-9-11-17/h7-11,15H,3-6,12-14,16H2,1-2H3,(H,21,24).
What are the key properties of 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide?
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3376378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).