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

C19H31N5O2S — CID 95561284

IUPAC(3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(c3ccnc(SC)n3)CC2)C1
InChIInChI=1S/C19H31N5O2S/c1-26-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)17-5-8-21-19(22-17)27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyCMYSPPOUIXKHIO-HNNXBMFYSA-N
MW393.56 g/mol
LogP1.64
Rot. Bonds7

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

(3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 95561284) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
PubChem CID95561284
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name(3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(c3ccnc(SC)n3)CC2)C1
InChIInChI=1S/C19H31N5O2S/c1-26-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)17-5-8-21-19(22-17)27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyCMYSPPOUIXKHIO-HNNXBMFYSA-N
XLogP1.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553576
N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873787
(3S)-N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553575
1-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56878526
(3S)-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95549665
1-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56880429
(3S)-N-(2-methoxyethyl)-1-[1-[(4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 95402453
(3S)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95188241
(3S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95527920
(3R)-1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95502510
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643
(3S)-N-(2-methoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95218435

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide (CID 95561284) is (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(C2CCN(c3ccnc(SC)n3)CC2)C1.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The InChIKey is CMYSPPOUIXKHIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-26-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)17-5-8-21-19(22-17)27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95561284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).