[(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

C27H41N5OS — CID 123515278

IUPAC[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CNCC1=C2SC(NC)N1
InChIInChI=1S/C27H41N5OS/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-32(23)25(33)21-14-29-16-27(21)17-30-15-22-24(27)34-26(28-3)31-22/h6-10,18,20-21,23,26,28-31H,4-5,11-17H2,1-3H3/t20-,21+,23+,26?,27+/m1/s1
InChIKeyPOORECVODZRFGX-HEVMOPIMSA-N
MW483.73 g/mol
LogP3.06
Rot. Bonds6

About [(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

[(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 (PubChem CID 123515278) has the molecular formula C27H41N5OS and a molecular weight of 483.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123515278
Molecular FormulaC27H41N5OS
Molecular Weight483.73 g/mol
Exact Mass483.30
IUPAC Name[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CNCC1=C2SC(NC)N1
InChIInChI=1S/C27H41N5OS/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-32(23)25(33)21-14-29-16-27(21)17-30-15-22-24(27)34-26(28-3)31-22/h6-10,18,20-21,23,26,28-31H,4-5,11-17H2,1-3H3/t20-,21+,23+,26?,27+/m1/s1
InChIKeyPOORECVODZRFGX-HEVMOPIMSA-N
XLogP3.06
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.73
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 90752911
[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 91403296
[(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,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
(2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl)-[4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 75229564
methyl (4'S,7S)-2-chloro-4'-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidine-1-carbonyl]spiro[4,6-dihydro-[1,3]thiazolo[4,5-c]pyridin-3-ium-7,3'-pyrrolidin-1-ium]-5-carboxylate
CID 58549654
[(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
(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892840
[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 46891931
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CNCC1=C2SC(NC)N1.
What is the InChIKey of [(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?
The InChIKey is POORECVODZRFGX-HEVMOPIMSA-N. The full InChI is InChI=1S/C27H41N5OS/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-32(23)25(33)21-14-29-16-27(21)17-30-15-22-24(27)34-26(28-3)31-22/h6-10,18,20-21,23,26,28-31H,4-5,11-17H2,1-3H3/t20-,21+,23+,26?,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 483.73 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 123515278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).