[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone

C28H42N4OS — CID 123886829

IUPAC[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCCC1=C2SC(NC)N1
InChIInChI=1S/C28H42N4OS/c1-4-19(5-2)24-16-21(20-10-7-6-8-11-20)13-15-32(24)26(33)22-17-30-18-28(22)14-9-12-23-25(28)34-27(29-3)31-23/h6-8,10-11,19,21-22,24,27,29-31H,4-5,9,12-18H2,1-3H3/t21-,22+,24+,27?,28-/m1/s1
InChIKeyLYZXSYUPUVFVME-JDZGGLLMSA-N
MW482.74 g/mol
LogP4.64
Rot. Bonds6

About [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone

[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone (PubChem CID 123886829) has the molecular formula C28H42N4OS and a molecular weight of 482.74 g/mol. Its IUPAC name is [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
PubChem CID123886829
Molecular FormulaC28H42N4OS
Molecular Weight482.74 g/mol
Exact Mass482.31
IUPAC Name[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCCC1=C2SC(NC)N1
InChIInChI=1S/C28H42N4OS/c1-4-19(5-2)24-16-21(20-10-7-6-8-11-20)13-15-32(24)26(33)22-17-30-18-28(22)14-9-12-23-25(28)34-27(29-3)31-23/h6-8,10-11,19,21-22,24,27,29-31H,4-5,9,12-18H2,1-3H3/t21-,22+,24+,27?,28-/m1/s1
InChIKeyLYZXSYUPUVFVME-JDZGGLLMSA-N
XLogP4.64
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123515278
[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
CID 58549707
[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 58549142
[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 162244661
[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 90752911
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 91403296
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone
CID 76543529
[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
CID 58549231
[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone
CID 58549032
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160854106

Frequently Asked Questions

What is the IUPAC name of [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone (CID 123886829) is [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCCC1=C2SC(NC)N1.
What is the InChIKey of [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is LYZXSYUPUVFVME-JDZGGLLMSA-N. The full InChI is InChI=1S/C28H42N4OS/c1-4-19(5-2)24-16-21(20-10-7-6-8-11-20)13-15-32(24)26(33)22-17-30-18-28(22)14-9-12-23-25(28)34-27(29-3)31-23/h6-8,10-11,19,21-22,24,27,29-31H,4-5,9,12-18H2,1-3H3/t21-,22+,24+,27?,28-/m1/s1.
What are the key properties of [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 482.74 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 123886829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).