N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H22N2O3S — CID 124581557

IUPACN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2cccs2)C1)C1=COCCO1
InChIInChI=1S/C16H22N2O3S/c19-16(15-12-20-6-7-21-15)17-9-13-3-1-5-18(10-13)11-14-4-2-8-22-14/h2,4,8,12-13H,1,3,5-7,9-11H2,(H,17,19)/t13-/m0/s1
InChIKeyRRGSICYBSSVJKM-ZDUSSCGKSA-N
MW322.43 g/mol
LogP1.96
Rot. Bonds5

About N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 124581557) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID124581557
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2cccs2)C1)C1=COCCO1
InChIInChI=1S/C16H22N2O3S/c19-16(15-12-20-6-7-21-15)17-9-13-3-1-5-18(10-13)11-14-4-2-8-22-14/h2,4,8,12-13H,1,3,5-7,9-11H2,(H,17,19)/t13-/m0/s1
InChIKeyRRGSICYBSSVJKM-ZDUSSCGKSA-N
XLogP1.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
(2S)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307465
(2R)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307464
N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]morpholine-3-carboxamide
CID 119865355
1-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrazole-4-carboxamide
CID 49214504
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 119865360
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023
1-methyl-2-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyridine-4-carboxamide
CID 49214790
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
3-(4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215262

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 124581557) is N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(NC[C@@H]1CCCN(Cc2cccs2)C1)C1=COCCO1.
What is the InChIKey of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is RRGSICYBSSVJKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-16(15-12-20-6-7-21-15)17-9-13-3-1-5-18(10-13)11-14-4-2-8-22-14/h2,4,8,12-13H,1,3,5-7,9-11H2,(H,17,19)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 124581557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).