(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C23H26N2O3S — CID 97260282

IUPAC(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1)[C@H]1SCCc2ccccc21
InChIInChI=1S/C23H26N2O3S/c26-15-16-5-4-11-25(14-16)23(28)18-7-3-8-19(13-18)24-22(27)21-20-9-2-1-6-17(20)10-12-29-21/h1-3,6-9,13,16,21,26H,4-5,10-12,14-15H2,(H,24,27)/t16-,21+/m1/s1
InChIKeyZRKMAEQGNZVYRZ-IERDGZPVSA-N
MW410.54 g/mol
LogP3.50
Rot. Bonds4

About (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 97260282) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID97260282
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1)[C@H]1SCCc2ccccc21
InChIInChI=1S/C23H26N2O3S/c26-15-16-5-4-11-25(14-16)23(28)18-7-3-8-19(13-18)24-22(27)21-20-9-2-1-6-17(20)10-12-29-21/h1-3,6-9,13,16,21,26H,4-5,10-12,14-15H2,(H,24,27)/t16-,21+/m1/s1
InChIKeyZRKMAEQGNZVYRZ-IERDGZPVSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 110900071
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 154850019
[3-(benzylamino)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 111122402
2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 154850005
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
4-bromo-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 112771542
N-[3-[(3S)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 97260286
[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-propan-2-yloxyethylamino)phenyl]methanone
CID 111777991
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylquinoline-2-carboxamide
CID 126800020
N-[3-(3-methylpiperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 51149495
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490771

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 97260282) is (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1)[C@H]1SCCc2ccccc21.
What is the InChIKey of (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is ZRKMAEQGNZVYRZ-IERDGZPVSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-15-16-5-4-11-25(14-16)23(28)18-7-3-8-19(13-18)24-22(27)21-20-9-2-1-6-17(20)10-12-29-21/h1-3,6-9,13,16,21,26H,4-5,10-12,14-15H2,(H,24,27)/t16-,21+/m1/s1.
What are the key properties of (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 97260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).