1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C22H27N7O3 — CID 45267286

IUPAC1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCc1nc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C22H27N7O3/c1-15-25-18-12-16(7-8-19(18)32-15)26-22(24-14-23)27-17-6-2-3-11-29(21(17)31)13-20(30)28-9-4-5-10-28/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,24,26,27)/t17-/m0/s1
InChIKeyCCZONHPFHPWFBE-KRWDZBQOSA-N
MW437.50 g/mol
LogP1.98
Rot. Bonds4

About 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 45267286) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID45267286
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCc1nc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C22H27N7O3/c1-15-25-18-12-16(7-8-19(18)32-15)26-22(24-14-23)27-17-6-2-3-11-29(21(17)31)13-20(30)28-9-4-5-10-28/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,24,26,27)/t17-/m0/s1
InChIKeyCCZONHPFHPWFBE-KRWDZBQOSA-N
XLogP1.98
TPSA126.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 45267286) is 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is Cc1nc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1.
What is the InChIKey of 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is CCZONHPFHPWFBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15-25-18-12-16(7-8-19(18)32-15)26-22(24-14-23)27-17-6-2-3-11-29(21(17)31)13-20(30)28-9-4-5-10-28/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,24,26,27)/t17-/m0/s1.
What are the key properties of 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 437.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 45267286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).