N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

C21H17N5O3S — CID 126737391

IUPACN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C21H17N5O3S/c1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29)
InChIKeyWPFKEEUXEBXQJD-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.35
Rot. Bonds6

About N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (PubChem CID 126737391) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
PubChem CID126737391
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C21H17N5O3S/c1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29)
InChIKeyWPFKEEUXEBXQJD-UHFFFAOYSA-N
XLogP3.35
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (CID 126737391) is N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.
What is the InChIKey of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The InChIKey is WPFKEEUXEBXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29).
What are the key properties of N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 126737391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).