2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide

C18H15N3O3S — CID 39115695

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide
SMILESNc1nc(-c2ccccc2)c(C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S/c19-18-21-15(12-4-2-1-3-5-12)16(25-18)17(22)20-9-11-6-7-13-14(8-11)24-10-23-13/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyPTEUFCBPZUSQII-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.05
Rot. Bonds4

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 39115695) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID39115695
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide
SMILESNc1nc(-c2ccccc2)c(C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S/c19-18-21-15(12-4-2-1-3-5-12)16(25-18)17(22)20-9-11-6-7-13-14(8-11)24-10-23-13/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyPTEUFCBPZUSQII-UHFFFAOYSA-N
XLogP3.05
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(4-methoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 39071437
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
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CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
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N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-(1,3-benzodioxol-5-yl)-2-benzyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 24505672
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CID 58470353
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 47093365
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide (CID 39115695) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide is Nc1nc(-c2ccccc2)c(C(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is PTEUFCBPZUSQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c19-18-21-15(12-4-2-1-3-5-12)16(25-18)17(22)20-9-11-6-7-13-14(8-11)24-10-23-13/h1-8H,9-10H2,(H2,19,21)(H,20,22).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 39115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).