methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate

C16H18N4O3S — CID 91628646

IUPACmethyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H18N4O3S/c1-23-16(22)14-11(5-8-24-14)19-15(21)12-9-13(18-10-17-12)20-6-3-2-4-7-20/h5,8-10H,2-4,6-7H2,1H3,(H,19,21)
InChIKeyTWMFXUHTKXZTQY-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 91628646) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID91628646
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H18N4O3S/c1-23-16(22)14-11(5-8-24-14)19-15(21)12-9-13(18-10-17-12)20-6-3-2-4-7-20/h5,8-10H,2-4,6-7H2,1H3,(H,19,21)
InChIKeyTWMFXUHTKXZTQY-UHFFFAOYSA-N
XLogP2.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate (CID 91628646) is methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc(N2CCCCC2)ncn1.
What is the InChIKey of methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is TWMFXUHTKXZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-23-16(22)14-11(5-8-24-14)19-15(21)12-9-13(18-10-17-12)20-6-3-2-4-7-20/h5,8-10H,2-4,6-7H2,1H3,(H,19,21).
What are the key properties of methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-piperidin-1-ylpyrimidine-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 91628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).