[(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

C29H42N4OS+2 — CID 58549690

IUPAC[(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
SMILESCc1nc2c(s1)[C@]1(CCC2[NH3+])C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C29H40N4OS/c1-19-32-26-24(30)12-14-29(27(26)35-19)18-31-17-23(29)28(34)33-15-13-22(20-8-4-2-5-9-20)16-25(33)21-10-6-3-7-11-21/h2,4-5,8-9,21-25,31H,3,6-7,10-18,30H2,1H3/p+2/t22-,23?,24?,25+,29-/m1/s1
InChIKeyGXUNYZWHJIEQIE-LCDGXZCRSA-P
MW494.75 g/mol
LogP3.31
Rot. Bonds3

About [(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

[(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 (PubChem CID 58549690) has the molecular formula C29H42N4OS+2 and a molecular weight of 494.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58549690
Molecular FormulaC29H42N4OS+2
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Name[(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
SMILESCc1nc2c(s1)[C@]1(CCC2[NH3+])C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C29H40N4OS/c1-19-32-26-24(30)12-14-29(27(26)35-19)18-31-17-23(29)28(34)33-15-13-22(20-8-4-2-5-9-20)16-25(33)21-10-6-3-7-11-21/h2,4-5,8-9,21-25,31H,3,6-7,10-18,30H2,1H3/p+2/t22-,23?,24?,25+,29-/m1/s1
InChIKeyGXUNYZWHJIEQIE-LCDGXZCRSA-P
XLogP3.31
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(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]-[(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
[(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
[(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
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(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
[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate
CID 158024922
[(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
[(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-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc2c(s1)[C@]1(CCC2[NH3+])C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is GXUNYZWHJIEQIE-LCDGXZCRSA-P. The full InChI is InChI=1S/C29H40N4OS/c1-19-32-26-24(30)12-14-29(27(26)35-19)18-31-17-23(29)28(34)33-15-13-22(20-8-4-2-5-9-20)16-25(33)21-10-6-3-7-11-21/h2,4-5,8-9,21-25,31H,3,6-7,10-18,30H2,1H3/p+2/t22-,23?,24?,25+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.75 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58549690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).