(4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C20H24N4O2S — CID 95389797

About (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95389797) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• PubChem CID: 95389797
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• SMILES: CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nncs2)C12CCCC2
• InChI: InChI=1S/C20H24N4O2S/c1-2-3-12-24-18(26)15-9-5-4-8-14(15)16(20(24)10-6-7-11-20)17(25)22-19-23-21-13-27-19/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,22,23,25)/t16-/m1/s1
• InChIKey: CNLCXWQVNAVRBI-MRXNPFEDSA-N
• XLogP: 3.83
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The IUPAC name of (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95389797) is (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

What is the SMILES notation for (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The canonical SMILES for (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nncs2)C12CCCC2.

What is the InChIKey of (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The InChIKey is CNLCXWQVNAVRBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-3-12-24-18(26)15-9-5-4-8-14(15)16(20(24)10-6-7-11-20)17(25)22-19-23-21-13-27-19/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,22,23,25)/t16-/m1/s1.

What are the key properties of (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

(4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-butyl-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).