[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone

C17H24N2OS — CID 100706454

IUPAC[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc(N[C@@H]2CCSC2)cc1
InChIInChI=1S/C17H24N2OS/c1-13-4-2-3-10-19(13)17(20)14-5-7-15(8-6-14)18-16-9-11-21-12-16/h5-8,13,16,18H,2-4,9-12H2,1H3/t13-,16+/m0/s1
InChIKeyKSPXXCGCTSRLFY-XJKSGUPXSA-N
MW304.46 g/mol
LogP3.62
Rot. Bonds3

About [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone

[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone (PubChem CID 100706454) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone
PubChem CID100706454
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc(N[C@@H]2CCSC2)cc1
InChIInChI=1S/C17H24N2OS/c1-13-4-2-3-10-19(13)17(20)14-5-7-15(8-6-14)18-16-9-11-21-12-16/h5-8,13,16,18H,2-4,9-12H2,1H3/t13-,16+/m0/s1
InChIKeyKSPXXCGCTSRLFY-XJKSGUPXSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
N-cyclopropyl-4-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18106374
(4-imidazol-1-ylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 47159866
[4-[[(2S)-1-methoxypropan-2-yl]amino]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 100706518
2-(cyclopropylmethylamino)-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119712985
2,2-dimethyl-4-[4-[(2R)-2-methylpiperidine-1-carbonyl]anilino]-4-oxobutanoic acid
CID 99774161
cis-(1S,3R)-2,2-dimethyl-3-[[4-(2-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065358
N-[4-(2-methylpiperidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119283670

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone?
The IUPAC name of [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone (CID 100706454) is [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone.
What is the SMILES notation for [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone?
The canonical SMILES for [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone is C[C@H]1CCCCN1C(=O)c1ccc(N[C@@H]2CCSC2)cc1.
What is the InChIKey of [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone?
The InChIKey is KSPXXCGCTSRLFY-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-4-2-3-10-19(13)17(20)14-5-7-15(8-6-14)18-16-9-11-21-12-16/h5-8,13,16,18H,2-4,9-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone?
[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone has a molecular weight of 304.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone is sourced from PubChem (CID 100706454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).