3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide

C26H27N5O3 — CID 91555448

IUPAC3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide
SMILES[C-]#[N+]C(C(N)=O)/C(=N\C1CCCCN(Cc2ccccc2)C1=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C26H27N5O3/c1-17-14-19-15-20(11-12-22(19)34-17)29-25(23(28-2)24(27)32)30-21-10-6-7-13-31(26(21)33)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14-15,21,23H,6-7,10,13,16H2,1H3,(H2,27,32)(H,29,30)
InChIKeyNKDTUCAMJSLVCX-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.91
Rot. Bonds6

About 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide

3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide (PubChem CID 91555448) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide.

Molecular Properties

Compound Name3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide
PubChem CID91555448
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide
SMILES[C-]#[N+]C(C(N)=O)/C(=N\C1CCCCN(Cc2ccccc2)C1=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C26H27N5O3/c1-17-14-19-15-20(11-12-22(19)34-17)29-25(23(28-2)24(27)32)30-21-10-6-7-13-31(26(21)33)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14-15,21,23H,6-7,10,13,16H2,1H3,(H2,27,32)(H,29,30)
InChIKeyNKDTUCAMJSLVCX-UHFFFAOYSA-N
XLogP3.91
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
CID 90695804
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide
CID 91468932
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 20690660
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(4-phenylbutyl)acetamide
CID 59969822
2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59970122
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
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-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide
CID 91164591
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide?
The IUPAC name of 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide (CID 91555448) is 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide.
What is the SMILES notation for 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide?
The canonical SMILES for 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide is [C-]#[N+]C(C(N)=O)/C(=N\C1CCCCN(Cc2ccccc2)C1=O)Nc1ccc2oc(C)cc2c1.
What is the InChIKey of 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide?
The InChIKey is NKDTUCAMJSLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-14-19-15-20(11-12-22(19)34-17)29-25(23(28-2)24(27)32)30-21-10-6-7-13-31(26(21)33)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14-15,21,23H,6-7,10,13,16H2,1H3,(H2,27,32)(H,29,30).
What are the key properties of 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide?
3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide has a molecular weight of 457.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2-oxoazepan-3-yl)imino-2-isocyano-3-[(2-methyl-1-benzofuran-5-yl)amino]propanamide is sourced from PubChem (CID 91555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).