N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

C19H20N4O2S2 — CID 11958608

IUPACN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIInChI=1S/C19H20N4O2S2/c1-4-5-9-16(24)23-19-20-12(2)17(27-19)15-11-26-18(22-15)21-13-7-6-8-14(10-13)25-3/h4,6-8,10-11H,1,5,9H2,2-3H3,(H,21,22)(H,20,23,24)
InChIKeyKMTYKFYBFTYTBT-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.23
Rot. Bonds8

About N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (PubChem CID 11958608) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
PubChem CID11958608
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIInChI=1S/C19H20N4O2S2/c1-4-5-9-16(24)23-19-20-12(2)17(27-19)15-11-26-18(22-15)21-13-7-6-8-14(10-13)25-3/h4,6-8,10-11H,1,5,9H2,2-3H3,(H,21,22)(H,20,23,24)
InChIKeyKMTYKFYBFTYTBT-UHFFFAOYSA-N
XLogP5.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (CID 11958608) is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.
What is the SMILES notation for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The canonical SMILES for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1.
What is the InChIKey of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The InChIKey is KMTYKFYBFTYTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-4-5-9-16(24)23-19-20-12(2)17(27-19)15-11-26-18(22-15)21-13-7-6-8-14(10-13)25-3/h4,6-8,10-11H,1,5,9H2,2-3H3,(H,21,22)(H,20,23,24).
What are the key properties of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide has a molecular weight of 400.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is sourced from PubChem (CID 11958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).