N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide

C29H30N2O3S — CID 133133884

IUPACN-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
SMILESO=C(N[C@H]1c2ccccc2C2(CCN(C(=O)c3csc4c3CCCC4)CC2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C29H30N2O3S/c32-26-25(30-27(33)19-8-2-1-3-9-19)21-11-4-6-12-23(21)29(26)14-16-31(17-15-29)28(34)22-18-35-24-13-7-5-10-20(22)24/h1-4,6,8-9,11-12,18,25-26,32H,5,7,10,13-17H2,(H,30,33)/t25-,26+/m0/s1
InChIKeyGXNXFMBVUNNFBL-IZZNHLLZSA-N
MW486.64 g/mol
LogP4.65
Rot. Bonds3

About N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide

N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide (PubChem CID 133133884) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
PubChem CID133133884
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC NameN-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
SMILESO=C(N[C@H]1c2ccccc2C2(CCN(C(=O)c3csc4c3CCCC4)CC2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C29H30N2O3S/c32-26-25(30-27(33)19-8-2-1-3-9-19)21-11-4-6-12-23(21)29(26)14-16-31(17-15-29)28(34)22-18-35-24-13-7-5-10-20(22)24/h1-4,6,8-9,11-12,18,25-26,32H,5,7,10,13-17H2,(H,30,33)/t25-,26+/m0/s1
InChIKeyGXNXFMBVUNNFBL-IZZNHLLZSA-N
XLogP4.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
N-[(1R,2R)-1'-(furan-2-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42453668
N-[(1R,2R)-2-hydroxy-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
CID 118757402
N-[(1R,2R)-1'-[(2-fluorophenyl)methyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
CID 26275282
N-[(1R,2R)-1'-(3,5-difluorobenzoyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42167159
N-[(1R,2R)-1'-(furan-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42339903
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110108106
N-[(1R,2R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-fluorobenzamide
CID 26274622
N-[(1R,2R)-2-methoxy-1'-(3-methylbenzoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 42247970
N-[(1R,2R)-1'-(cyclopentene-1-carbonyl)-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-3-carboxamide
CID 42248559
(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 159406089

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The IUPAC name of N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide (CID 133133884) is N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide is O=C(N[C@H]1c2ccccc2C2(CCN(C(=O)c3csc4c3CCCC4)CC2)[C@@H]1O)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The InChIKey is GXNXFMBVUNNFBL-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H30N2O3S/c32-26-25(30-27(33)19-8-2-1-3-9-19)21-11-4-6-12-23(21)29(26)14-16-31(17-15-29)28(34)22-18-35-24-13-7-5-10-20(22)24/h1-4,6,8-9,11-12,18,25-26,32H,5,7,10,13-17H2,(H,30,33)/t25-,26+/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide is sourced from PubChem (CID 133133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).