1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide

About 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide

1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide (PubChem CID 135522124) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name	1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide
PubChem CID	135522124
Molecular Formula	C18H21N5O6S
Molecular Weight	435.46 g/mol
Exact Mass	435.12
IUPAC Name	1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide
SMILES	CN1CC(=O)N/C1=N/C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChI	InChI=1S/C18H21N5O6S/c1-21-10-15(24)19-17(21)20-16(25)11-4-3-7-23(9-11)30(27,28)12-5-6-13-14(8-12)29-18(26)22(13)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20,24,25)
InChIKey	BFJIQPBDKKEZMH-UHFFFAOYSA-N
XLogP	-0.52
TPSA	134.29 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide?

The IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide (CID 135522124) is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide.

What is the SMILES notation for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide?

The canonical SMILES for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide is CN1CC(=O)N/C1=N/C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1.

What is the InChIKey of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide?

The InChIKey is BFJIQPBDKKEZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-21-10-15(24)19-17(21)20-16(25)11-4-3-7-23(9-11)30(27,28)12-5-6-13-14(8-12)29-18(26)22(13)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20,24,25).

What are the key properties of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide?

1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide has a molecular weight of 435.46 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 135522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).