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

C16H21N3OS2 — CID 3852970

IUPAC2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSCCC(N)c1nc(C(=O)NCc2cccc(C)c2)cs1
InChIInChI=1S/C16H21N3OS2/c1-11-4-3-5-12(8-11)9-18-15(20)14-10-22-16(19-14)13(17)6-7-21-2/h3-5,8,10,13H,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyNRHLILFAURKMPV-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.13
Rot. Bonds7

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

2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3852970) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3852970
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSCCC(N)c1nc(C(=O)NCc2cccc(C)c2)cs1
InChIInChI=1S/C16H21N3OS2/c1-11-4-3-5-12(8-11)9-18-15(20)14-10-22-16(19-14)13(17)6-7-21-2/h3-5,8,10,13H,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyNRHLILFAURKMPV-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 4597088
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminobutyl)-N-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3790285
2-(1-amino-3-methylsulfanylpropyl)-N-(1-cyclohexylethyl)-1,3-thiazole-4-carboxamide
CID 3861951
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
2-N-cyclopropyl-4-N-[(3-methylphenyl)methyl]-1,3-thiazole-2,4-dicarboxamide
CID 53158485
2-(1-amino-3-methylsulfanylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 3863772

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3852970) is 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is CSCCC(N)c1nc(C(=O)NCc2cccc(C)c2)cs1.
What is the InChIKey of 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NRHLILFAURKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-11-4-3-5-12(8-11)9-18-15(20)14-10-22-16(19-14)13(17)6-7-21-2/h3-5,8,10,13H,6-7,9,17H2,1-2H3,(H,18,20).
What are the key properties of 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 335.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3852970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).