1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine

C25H30N6O3S — CID 20690529

IUPAC1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nccs3)ccc2o1
InChIInChI=1S/C25H30N6O3S/c1-17-14-18-15-19(7-8-21(18)34-17)27-24(29-25-26-9-13-35-25)28-20-6-2-3-12-31(23(20)33)16-22(32)30-10-4-5-11-30/h7-9,13-15,20H,2-6,10-12,16H2,1H3,(H2,26,27,28,29)
InChIKeyPXUQAVVKQZCWMD-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.08
Rot. Bonds5

About 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine

1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 20690529) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine
PubChem CID20690529
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nccs3)ccc2o1
InChIInChI=1S/C25H30N6O3S/c1-17-14-18-15-19(7-8-21(18)34-17)27-24(29-25-26-9-13-35-25)28-20-6-2-3-12-31(23(20)33)16-22(32)30-10-4-5-11-30/h7-9,13-15,20H,2-6,10-12,16H2,1H3,(H2,26,27,28,29)
InChIKeyPXUQAVVKQZCWMD-UHFFFAOYSA-N
XLogP4.08
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 20690591
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine
CID 20690525
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 20690521
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
1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690710
2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide
CID 20690957
1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
CID 20690950
N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
CID 91562121
1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea
CID 20690988

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine (CID 20690529) is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nccs3)ccc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is PXUQAVVKQZCWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17-14-18-15-19(7-8-21(18)34-17)27-24(29-25-26-9-13-35-25)28-20-6-2-3-12-31(23(20)33)16-22(32)30-10-4-5-11-30/h7-9,13-15,20H,2-6,10-12,16H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine?
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 494.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 20690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).