N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C17H17N3O2S2 — CID 46943846

IUPACN-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(N)c2csc(NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-22-12-6-4-11(5-7-12)9-13(18)14-10-24-17(19-14)20-16(21)15-3-2-8-23-15/h2-8,10,13H,9,18H2,1H3,(H,19,20,21)
InChIKeyOUTHXABFONQTQP-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 46943846) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID46943846
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(N)c2csc(NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-22-12-6-4-11(5-7-12)9-13(18)14-10-24-17(19-14)20-16(21)15-3-2-8-23-15/h2-8,10,13H,9,18H2,1H3,(H,19,20,21)
InChIKeyOUTHXABFONQTQP-UHFFFAOYSA-N
XLogP3.71
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 46943846) is N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is COc1ccc(CC(N)c2csc(NC(=O)c3cccs3)n2)cc1.
What is the InChIKey of N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is OUTHXABFONQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-22-12-6-4-11(5-7-12)9-13(18)14-10-24-17(19-14)20-16(21)15-3-2-8-23-15/h2-8,10,13H,9,18H2,1H3,(H,19,20,21).
What are the key properties of N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46943846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).