N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H22N4O2S2 — CID 123554114

IUPACN-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C=Cc1ccccc1
InChIInChI=1S/C21H22N4O2S2/c1-22-17(26)9-5-6-12-23-19(27)18-16(11-10-15-7-3-2-4-8-15)29-21(25-18)20-24-13-14-28-20/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyAWYFXXUPIMJXDV-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.08
Rot. Bonds9

About N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 123554114) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID123554114
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C=Cc1ccccc1
InChIInChI=1S/C21H22N4O2S2/c1-22-17(26)9-5-6-12-23-19(27)18-16(11-10-15-7-3-2-4-8-15)29-21(25-18)20-24-13-14-28-20/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyAWYFXXUPIMJXDV-UHFFFAOYSA-N
XLogP4.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 123554114) is N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CNC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C=Cc1ccccc1.
What is the InChIKey of N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is AWYFXXUPIMJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-22-17(26)9-5-6-12-23-19(27)18-16(11-10-15-7-3-2-4-8-15)29-21(25-18)20-24-13-14-28-20/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123554114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).