N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide

C21H29N3O3S2 — CID 6083418

IUPACN-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H29N3O3S2/c1-3-5-13-22-21(25)19-17-28-20(23-19)16-24(14-6-4-2)29(26,27)15-12-18-10-8-7-9-11-18/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H,22,25)/b15-12+
InChIKeyGHFFFPMLMJVBAO-NTCAYCPXSA-N
MW435.62 g/mol
LogP4.28
Rot. Bonds12

About N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide

N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 6083418) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID6083418
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC NameN-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H29N3O3S2/c1-3-5-13-22-21(25)19-17-28-20(23-19)16-24(14-6-4-2)29(26,27)15-12-18-10-8-7-9-11-18/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H,22,25)/b15-12+
InChIKeyGHFFFPMLMJVBAO-NTCAYCPXSA-N
XLogP4.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.28
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

2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378
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-[[butylsulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765779
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-[[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-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207
methyl 2-[[pentyl(2-phenylethenylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3637650

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide (CID 6083418) is N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)S(=O)(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GHFFFPMLMJVBAO-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-3-5-13-22-21(25)19-17-28-20(23-19)16-24(14-6-4-2)29(26,27)15-12-18-10-8-7-9-11-18/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H,22,25)/b15-12+.
What are the key properties of N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[butyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 6083418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).