(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

C19H30ClN3O2S — CID 95206919

IUPAC(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(Cl)s3)CC2)C1
InChIInChI=1S/C19H30ClN3O2S/c1-25-12-8-21-19(24)15-3-2-9-23(13-15)16-6-10-22(11-7-16)14-17-4-5-18(20)26-17/h4-5,15-16H,2-3,6-14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyZWXNLLXSRQFKFP-HNNXBMFYSA-N
MW399.99 g/mol
LogP2.84
Rot. Bonds7

About (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 95206919) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID95206919
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC Name(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(Cl)s3)CC2)C1
InChIInChI=1S/C19H30ClN3O2S/c1-25-12-8-21-19(24)15-3-2-9-23(13-15)16-6-10-22(11-7-16)14-17-4-5-18(20)26-17/h4-5,15-16H,2-3,6-14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyZWXNLLXSRQFKFP-HNNXBMFYSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56758609
(3R)-1-[1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95222683
(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95394404
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643
(3R)-1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95502510
(3S)-N-(2-methoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95218435
N-(2-methoxyethyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56759926
(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95188586
(3R)-1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95202895
(3S)-1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95202896
(3R)-N-(3-methoxypropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95486412

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 95206919) is (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(Cl)s3)CC2)C1.
What is the InChIKey of (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is ZWXNLLXSRQFKFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30ClN3O2S/c1-25-12-8-21-19(24)15-3-2-9-23(13-15)16-6-10-22(11-7-16)14-17-4-5-18(20)26-17/h4-5,15-16H,2-3,6-14H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 399.99 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95206919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).