(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide

C17H19FN2O2S — CID 95585455

IUPAC(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
SMILESCc1c(C(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)sc2ccc(F)cc12
InChIInChI=1S/C17H19FN2O2S/c1-9-3-4-11(16(19)21)8-20(9)17(22)15-10(2)13-7-12(18)5-6-14(13)23-15/h5-7,9,11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,11-/m0/s1
InChIKeyLWCHSGLCOJVLDC-ONGXEEELSA-N
MW334.42 g/mol
LogP3.07
Rot. Bonds2

About (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide

(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide (PubChem CID 95585455) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
PubChem CID95585455
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
SMILESCc1c(C(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)sc2ccc(F)cc12
InChIInChI=1S/C17H19FN2O2S/c1-9-3-4-11(16(19)21)8-20(9)17(22)15-10(2)13-7-12(18)5-6-14(13)23-15/h5-7,9,11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,11-/m0/s1
InChIKeyLWCHSGLCOJVLDC-ONGXEEELSA-N
XLogP3.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 94467335
(5-fluoro-3-methyl-1-benzothiophen-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470846
(3R,6S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95274650
(3R,6R)-1-(4-chlorothieno[2,3-b]thiophene-5-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95146623
(3S,6S)-1-(4-chlorothieno[2,3-b]thiophene-5-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95146622
1-(2-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxamide
CID 79777604
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911
(3S,6R)-1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584966
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-6-methylpiperidine-3-carboxamide
CID 49023661
1-(2,4-dihydroxybenzoyl)-6-methylpiperidine-3-carboxamide
CID 103892090
(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 95138846
1-(2-fluoropyridine-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 61292731

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide (CID 95585455) is (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide is Cc1c(C(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)sc2ccc(F)cc12.
What is the InChIKey of (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is LWCHSGLCOJVLDC-ONGXEEELSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-9-3-4-11(16(19)21)8-20(9)17(22)15-10(2)13-7-12(18)5-6-14(13)23-15/h5-7,9,11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,11-/m0/s1.
What are the key properties of (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide?
(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95585455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).