2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide

C15H20N4O3S3 — CID 4597088

IUPAC2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSCCC(N)c1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1
InChIInChI=1S/C15H20N4O3S3/c1-23-7-6-12(16)15-19-13(9-24-15)14(20)18-8-10-2-4-11(5-3-10)25(17,21)22/h2-5,9,12H,6-8,16H2,1H3,(H,18,20)(H2,17,21,22)
InChIKeyCRJXVNYAHYQAMG-UHFFFAOYSA-N
MW400.55 g/mol
LogP1.47
Rot. Bonds8

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

2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4597088) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID4597088
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC Name2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSCCC(N)c1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1
InChIInChI=1S/C15H20N4O3S3/c1-23-7-6-12(16)15-19-13(9-24-15)14(20)18-8-10-2-4-11(5-3-10)25(17,21)22/h2-5,9,12H,6-8,16H2,1H3,(H,18,20)(H2,17,21,22)
InChIKeyCRJXVNYAHYQAMG-UHFFFAOYSA-N
XLogP1.47
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-amino-3-methylsulfanylpropyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 4680245
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3852970
2-(1-aminobutyl)-N-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3790285
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
2-(pyridin-2-ylamino)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 90509881
N-[(4-sulfamoylphenyl)methyl]-2-(thiophen-2-ylsulfonylamino)-1,3-thiazole-4-carboxamide
CID 25405282
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
2-(1-amino-3-methylsulfanylpropyl)-N-(1-cyclohexylethyl)-1,3-thiazole-4-carboxamide
CID 3861951
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
2-(1-amino-3-methylsulfanylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 3863772
2-pyrrolidin-2-yl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 4254038

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 4597088) is 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide is CSCCC(N)c1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1.
What is the InChIKey of 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CRJXVNYAHYQAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-23-7-6-12(16)15-19-13(9-24-15)14(20)18-8-10-2-4-11(5-3-10)25(17,21)22/h2-5,9,12H,6-8,16H2,1H3,(H,18,20)(H2,17,21,22).
What are the key properties of 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylsulfanylpropyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4597088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).