(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H27N3O2S — CID 95115215

IUPAC(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)NCc2ccccn2)C3)CC1
InChIInChI=1S/C22H27N3O2S/c1-15-7-10-25(11-8-15)22(27)20-13-17-12-16(5-6-19(17)28-20)21(26)24-14-18-4-2-3-9-23-18/h2-4,9,13,15-16H,5-8,10-12,14H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyRCLALSWVFXEKCO-MRXNPFEDSA-N
MW397.54 g/mol
LogP3.44
Rot. Bonds4

About (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95115215) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID95115215
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)NCc2ccccn2)C3)CC1
InChIInChI=1S/C22H27N3O2S/c1-15-7-10-25(11-8-15)22(27)20-13-17-12-16(5-6-19(17)28-20)21(26)24-14-18-4-2-3-9-23-18/h2-4,9,13,15-16H,5-8,10-12,14H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyRCLALSWVFXEKCO-MRXNPFEDSA-N
XLogP3.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide with MolForge

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Related Compounds

2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53203726
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454
(5S)-2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109142
2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188044
(5R)-2-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108827
(5R)-N-(2-pyridin-4-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108931
(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108930
(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108804
(5R)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108803

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95115215) is (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is CC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)NCc2ccccn2)C3)CC1.
What is the InChIKey of (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is RCLALSWVFXEKCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-7-10-25(11-8-15)22(27)20-13-17-12-16(5-6-19(17)28-20)21(26)24-14-18-4-2-3-9-23-18/h2-4,9,13,15-16H,5-8,10-12,14H2,1H3,(H,24,26)/t16-/m1/s1.
What are the key properties of (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95115215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).