[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone

C29H40N3OS+ — CID 58549156

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCc1nc2c(s1)[C@]1(CCC2)C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C29H39N3OS/c1-20-31-25-13-8-15-29(27(25)34-20)19-30-18-24(29)28(33)32-16-14-23(21-9-4-2-5-10-21)17-26(32)22-11-6-3-7-12-22/h2,4-5,9-10,22-24,26,30H,3,6-8,11-19H2,1H3/p+1/t23-,24?,26+,29-/m1/s1
InChIKeyOHXSRYXTFZVSRI-AMEGDFONSA-O
MW478.73 g/mol
LogP4.57
Rot. Bonds3

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549156) has the molecular formula C29H40N3OS+ and a molecular weight of 478.73 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549156
Molecular FormulaC29H40N3OS+
Molecular Weight478.73 g/mol
Exact Mass478.29
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCc1nc2c(s1)[C@]1(CCC2)C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C29H39N3OS/c1-20-31-25-13-8-15-29(27(25)34-20)19-30-18-24(29)28(33)32-16-14-23(21-9-4-2-5-10-21)17-26(32)22-11-6-3-7-12-22/h2,4-5,9-10,22-24,26,30H,3,6-8,11-19H2,1H3/p+1/t23-,24?,26+,29-/m1/s1
InChIKeyOHXSRYXTFZVSRI-AMEGDFONSA-O
XLogP4.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone with MolForge

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549145
[(7S)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,3'-pyrrolidin-1-ium]-4-yl]azanium
CID 58549690
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 159999047
[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone
CID 58549001
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160876161
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-spiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160540751
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549623
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,8S)-2-methylspiro[1,5,6,7-tetrahydroimidazo[1,2-a]pyridin-4-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549483
[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
CID 58549076
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549218
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
CID 58549105

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549156) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone is Cc1nc2c(s1)[C@]1(CCC2)C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is OHXSRYXTFZVSRI-AMEGDFONSA-O. The full InChI is InChI=1S/C29H39N3OS/c1-20-31-25-13-8-15-29(27(25)34-20)19-30-18-24(29)28(33)32-16-14-23(21-9-4-2-5-10-21)17-26(32)22-11-6-3-7-12-22/h2,4-5,9-10,22-24,26,30H,3,6-8,11-19H2,1H3/p+1/t23-,24?,26+,29-/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 478.73 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).