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

C21H26N4O2S — CID 95389784

IUPAC(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2
InChIInChI=1S/C21H26N4O2S/c1-3-14(2)25-19(27)16-10-6-5-9-15(16)17(21(25)11-7-4-8-12-21)18(26)23-20-24-22-13-28-20/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3,(H,23,24,26)/t14-,17-/m0/s1
InChIKeyKNKFKXVAMBQVFP-YOEHRIQHSA-N
MW398.53 g/mol
LogP4.22
Rot. Bonds4

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

(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95389784) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95389784
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2
InChIInChI=1S/C21H26N4O2S/c1-3-14(2)25-19(27)16-10-6-5-9-15(16)17(21(25)11-7-4-8-12-21)18(26)23-20-24-22-13-28-20/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3,(H,23,24,26)/t14-,17-/m0/s1
InChIKeyKNKFKXVAMBQVFP-YOEHRIQHSA-N
XLogP4.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95389784) is (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)Nc2nncs2)C12CCCCC2.
What is the InChIKey of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is KNKFKXVAMBQVFP-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-14(2)25-19(27)16-10-6-5-9-15(16)17(21(25)11-7-4-8-12-21)18(26)23-20-24-22-13-28-20/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3,(H,23,24,26)/t14-,17-/m0/s1.
What are the key properties of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).