(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C22H28N4O2S — CID 95390224

IUPAC(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C)s2)C12CCCCC2
InChIInChI=1S/C22H28N4O2S/c1-4-14(2)26-20(28)17-11-7-6-10-16(17)18(22(26)12-8-5-9-13-22)19(27)23-21-25-24-15(3)29-21/h6-7,10-11,14,18H,4-5,8-9,12-13H2,1-3H3,(H,23,25,27)/t14-,18+/m0/s1
InChIKeyZPVUNEROJIYEOK-KBXCAEBGSA-N
MW412.56 g/mol
LogP4.53
Rot. Bonds4

About (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95390224) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95390224
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C)s2)C12CCCCC2
InChIInChI=1S/C22H28N4O2S/c1-4-14(2)26-20(28)17-11-7-6-10-16(17)18(22(26)12-8-5-9-13-22)19(27)23-21-25-24-15(3)29-21/h6-7,10-11,14,18H,4-5,8-9,12-13H2,1-3H3,(H,23,25,27)/t14-,18+/m0/s1
InChIKeyZPVUNEROJIYEOK-KBXCAEBGSA-N
XLogP4.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95390224) is (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C)s2)C12CCCCC2.
What is the InChIKey of (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is ZPVUNEROJIYEOK-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-14(2)26-20(28)17-11-7-6-10-16(17)18(22(26)12-8-5-9-13-22)19(27)23-21-25-24-15(3)29-21/h6-7,10-11,14,18H,4-5,8-9,12-13H2,1-3H3,(H,23,25,27)/t14-,18+/m0/s1.
What are the key properties of (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).