tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H29N3O3S — CID 156621209

IUPACtert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1C/C(=N/C(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)CCN1
InChIInChI=1S/C21H29N3O3S/c1-14-13-16(7-10-22-14)23-19(25)18-6-5-17(28-18)15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-6,8,14,22H,7,9-13H2,1-4H3/b23-16+
InChIKeyLQDVXIIIRITYMW-XQNSMLJCSA-N
MW403.55 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156621209) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156621209
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1C/C(=N/C(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)CCN1
InChIInChI=1S/C21H29N3O3S/c1-14-13-16(7-10-22-14)23-19(25)18-6-5-17(28-18)15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-6,8,14,22H,7,9-13H2,1-4H3/b23-16+
InChIKeyLQDVXIIIRITYMW-XQNSMLJCSA-N
XLogP4.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69360335
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176913239
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156621209) is tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1C/C(=N/C(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)CCN1.
What is the InChIKey of tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LQDVXIIIRITYMW-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-13-16(7-10-22-14)23-19(25)18-6-5-17(28-18)15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-6,8,14,22H,7,9-13H2,1-4H3/b23-16+.
What are the key properties of tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156621209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).