(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide

C20H20N4OS — CID 6074737

IUPAC(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20N4OS/c25-19(12-11-17-5-4-14-26-17)21-16-9-7-15(8-10-16)20-23-22-18-6-2-1-3-13-24(18)20/h4-5,7-12,14H,1-3,6,13H2,(H,21,25)/b12-11+
InChIKeyPORKCZIJPGYFFV-VAWYXSNFSA-N
MW364.47 g/mol
LogP4.38
Rot. Bonds4

About (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6074737) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6074737
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20N4OS/c25-19(12-11-17-5-4-14-26-17)21-16-9-7-15(8-10-16)20-23-22-18-6-2-1-3-13-24(18)20/h4-5,7-12,14H,1-3,6,13H2,(H,21,25)/b12-11+
InChIKeyPORKCZIJPGYFFV-VAWYXSNFSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 3986724
(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide
CID 86902945
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344285
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526
7-amino-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]heptanamide
CID 119883320
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8502844
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide (CID 6074737) is (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PORKCZIJPGYFFV-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-19(12-11-17-5-4-14-26-17)21-16-9-7-15(8-10-16)20-23-22-18-6-2-1-3-13-24(18)20/h4-5,7-12,14H,1-3,6,13H2,(H,21,25)/b12-11+.
What are the key properties of (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 364.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6074737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).