1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine

About 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine

1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 59970004) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name	1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID	59970004
Molecular Formula	C25H28F3N7O3S
Molecular Weight	563.61 g/mol
Exact Mass	563.19
IUPAC Name	1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILES	Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nnc(C(F)(F)F)s3)ccc2o1
InChI	InChI=1S/C25H28F3N7O3S/c1-15-12-16-13-17(7-8-19(16)38-15)29-23(31-24-33-32-22(39-24)25(26,27)28)30-18-6-2-3-11-35(21(18)37)14-20(36)34-9-4-5-10-34/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,29,30,31,33)/t18-/m0/s1
InChIKey	OXCPUFNUCMYHAH-SFHVURJKSA-N
XLogP	4.50
TPSA	115.96 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 59970004) is 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine.

What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nnc(C(F)(F)F)s3)ccc2o1.

What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The InChIKey is OXCPUFNUCMYHAH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-15-12-16-13-17(7-8-19(16)38-15)29-23(31-24-33-32-22(39-24)25(26,27)28)30-18-6-2-3-11-35(21(18)37)14-20(36)34-9-4-5-10-34/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,29,30,31,33)/t18-/m0/s1.

What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 563.61 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 59970004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).