[(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

C29H41Cl2N3OS — CID 159999047

IUPAC[(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
SMILESCc1[nH+]c2c(s1)[C@]1(CCC2)C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C29H39N3OS.2ClH/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;2*1H/t23-,24+,26+,29-;;/m1../s1
InChIKeyYSPCHNOKJSAMJA-GGGOAUOHSA-N
MW550.64 g/mol
LogP-2.00
Rot. Bonds3

About [(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

[(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 (PubChem CID 159999047) has the molecular formula C29H41Cl2N3OS and a molecular weight of 550.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159999047
Molecular FormulaC29H41Cl2N3OS
Molecular Weight550.64 g/mol
Exact Mass549.23
IUPAC Name[(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
SMILESCc1[nH+]c2c(s1)[C@]1(CCC2)C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C29H39N3OS.2ClH/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;2*1H/t23-,24+,26+,29-;;/m1../s1
InChIKeyYSPCHNOKJSAMJA-GGGOAUOHSA-N
XLogP-2.00
TPSA51.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549156
[(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,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549218
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160606080
[(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
4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride
CID 159401104
[(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)-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
[(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
[(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
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1[nH+]c2c(s1)[C@]1(CCC2)C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-].[Cl-].
What is the InChIKey of [(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?
The InChIKey is YSPCHNOKJSAMJA-GGGOAUOHSA-N. The full InChI is InChI=1S/C29H39N3OS.2ClH/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;2*1H/t23-,24+,26+,29-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 550.64 g/mol, XLogP of -2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159999047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).