(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide

C12H17N3O3S — CID 95308262

IUPAC(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-8-2-3-10(12(13)16)6-14(8)5-9-4-11(15(17)18)19-7-9/h4,7-8,10H,2-3,5-6H2,1H3,(H2,13,16)/t8-,10-/m0/s1
InChIKeyAPMDQOZLQKPZEZ-WPRPVWTQSA-N
MW283.35 g/mol
LogP1.74
Rot. Bonds4

About (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide

(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide (PubChem CID 95308262) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
PubChem CID95308262
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-8-2-3-10(12(13)16)6-14(8)5-9-4-11(15(17)18)19-7-9/h4,7-8,10H,2-3,5-6H2,1H3,(H2,13,16)/t8-,10-/m0/s1
InChIKeyAPMDQOZLQKPZEZ-WPRPVWTQSA-N
XLogP1.74
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
1-[(3-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 54989482
1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 115557109
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
1-[[3-(hydrazinecarbonyl)phenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 63585615
5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65071912
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
(3S,6R)-1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95343641
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907771
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 65338326
4-[(5-carbamoyl-2-methylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728222

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide (CID 95308262) is (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide is C[C@H]1CC[C@H](C(N)=O)CN1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide?
The InChIKey is APMDQOZLQKPZEZ-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-2-3-10(12(13)16)6-14(8)5-9-4-11(15(17)18)19-7-9/h4,7-8,10H,2-3,5-6H2,1H3,(H2,13,16)/t8-,10-/m0/s1.
What are the key properties of (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide?
(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95308262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).