(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide

C16H22N2O2S — CID 95138846

IUPAC(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22N2O2S/c1-10-6-7-12(15(17)19)9-18(10)16(20)14-8-11-4-2-3-5-13(11)21-14/h8,10,12H,2-7,9H2,1H3,(H2,17,19)/t10-,12+/m0/s1
InChIKeyDHIOTJFSEUXRFT-CMPLNLGQSA-N
MW306.43 g/mol
LogP2.35
Rot. Bonds2

About (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide

(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 95138846) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID95138846
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22N2O2S/c1-10-6-7-12(15(17)19)9-18(10)16(20)14-8-11-4-2-3-5-13(11)21-14/h8,10,12H,2-7,9H2,1H3,(H2,17,19)/t10-,12+/m0/s1
InChIKeyDHIOTJFSEUXRFT-CMPLNLGQSA-N
XLogP2.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone
CID 94053943
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 115491706
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 81211324
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 97227500
1-(2,5-dichlorothiophene-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 47415559
(3R,6R)-6-methyl-1-(4-phenylthiophene-2-carbonyl)piperidine-3-carboxamide
CID 94666110
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705631
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 120571289

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide (CID 95138846) is (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide is C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is DHIOTJFSEUXRFT-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10-6-7-12(15(17)19)9-18(10)16(20)14-8-11-4-2-3-5-13(11)21-14/h8,10,12H,2-7,9H2,1H3,(H2,17,19)/t10-,12+/m0/s1.
What are the key properties of (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide?
(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 95138846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).