2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide

C15H18IN3OS — CID 3489528

IUPAC2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCc2cccc(I)c2)cs1
InChIInChI=1S/C15H18IN3OS/c1-2-4-12(17)15-19-13(9-21-15)14(20)18-8-10-5-3-6-11(16)7-10/h3,5-7,9,12H,2,4,8,17H2,1H3,(H,18,20)
InChIKeySIZILBSRVWELAW-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.48
Rot. Bonds6

About 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide

2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3489528) has the molecular formula C15H18IN3OS and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3489528
Molecular FormulaC15H18IN3OS
Molecular Weight415.30 g/mol
Exact Mass415.02
IUPAC Name2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCc2cccc(I)c2)cs1
InChIInChI=1S/C15H18IN3OS/c1-2-4-12(17)15-19-13(9-21-15)14(20)18-8-10-5-3-6-11(16)7-10/h3,5-7,9,12H,2,4,8,17H2,1H3,(H,18,20)
InChIKeySIZILBSRVWELAW-UHFFFAOYSA-N
XLogP3.48
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminobutyl)-N-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3790285
2-(1-aminobutyl)-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3832974
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3852970
2-(1-aminobutyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3734938
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-amino-3-methylsulfanylpropyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 4680245
2-(1-amino-3-methylbutyl)-N-[(3,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3695889
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(1-amino-2-phenylethyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3801274
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3489528) is 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide is CCCC(N)c1nc(C(=O)NCc2cccc(I)c2)cs1.
What is the InChIKey of 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SIZILBSRVWELAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3OS/c1-2-4-12(17)15-19-13(9-21-15)14(20)18-8-10-5-3-6-11(16)7-10/h3,5-7,9,12H,2,4,8,17H2,1H3,(H,18,20).
What are the key properties of 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3489528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).