4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C22H23N5O2 — CID 41489293

IUPAC4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C22H23N5O2/c1-15(28)23-18-11-9-16(10-12-18)22(29)24-19-7-5-6-17(14-19)21-26-25-20-8-3-2-4-13-27(20)21/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyMVBLDDTVPRDXBX-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.88
Rot. Bonds4

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

4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 41489293) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID41489293
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C22H23N5O2/c1-15(28)23-18-11-9-16(10-12-18)22(29)24-19-7-5-6-17(14-19)21-26-25-20-8-3-2-4-13-27(20)21/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyMVBLDDTVPRDXBX-UHFFFAOYSA-N
XLogP3.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
6-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 41489560
4-(2-oxoimidazolidin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 134055641
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 41489293) is 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is MVBLDDTVPRDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15(28)23-18-11-9-16(10-12-18)22(29)24-19-7-5-6-17(14-19)21-26-25-20-8-3-2-4-13-27(20)21/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 389.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 41489293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).