N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide

C21H27N5O2S — CID 17037338

About N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide

N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide (PubChem CID 17037338) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide
• PubChem CID: 17037338
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide
• SMILES: O=C(NC1CCCCCC1)c1nnsc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H27N5O2S/c27-18-9-5-8-17-15-10-14(12-26(17)18)11-25(13-15)21-19(23-24-29-21)20(28)22-16-6-3-1-2-4-7-16/h5,8-9,14-16H,1-4,6-7,10-13H2,(H,22,28)
• InChIKey: PZYFFORNXLBEGM-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The IUPAC name of N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide (CID 17037338) is N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide.

What is the SMILES notation for N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The canonical SMILES for N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide is O=C(NC1CCCCCC1)c1nnsc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The InChIKey is PZYFFORNXLBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c27-18-9-5-8-17-15-10-14(12-26(17)18)11-25(13-15)21-19(23-24-29-21)20(28)22-16-6-3-1-2-4-7-16/h5,8-9,14-16H,1-4,6-7,10-13H2,(H,22,28).

What are the key properties of N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide is sourced from PubChem (CID 17037338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).