5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide

C27H33N7OS — CID 70326079

IUPAC5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
SMILESC=Cc1ccc(C(=O)N(Cc2ccc(N3CCSCC3)nc2)C2CCN(Cc3ncc[nH]3)CC2)nc1
InChIInChI=1S/C27H33N7OS/c1-2-21-3-5-24(30-17-21)27(35)34(23-7-11-32(12-8-23)20-25-28-9-10-29-25)19-22-4-6-26(31-18-22)33-13-15-36-16-14-33/h2-6,9-10,17-18,23H,1,7-8,11-16,19-20H2,(H,28,29)
InChIKeyAIMWAEUZAKGBND-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.70
Rot. Bonds8

About 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide

5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide (PubChem CID 70326079) has the molecular formula C27H33N7OS and a molecular weight of 503.68 g/mol. Its IUPAC name is 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
PubChem CID70326079
Molecular FormulaC27H33N7OS
Molecular Weight503.68 g/mol
Exact Mass503.25
IUPAC Name5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
SMILESC=Cc1ccc(C(=O)N(Cc2ccc(N3CCSCC3)nc2)C2CCN(Cc3ncc[nH]3)CC2)nc1
InChIInChI=1S/C27H33N7OS/c1-2-21-3-5-24(30-17-21)27(35)34(23-7-11-32(12-8-23)20-25-28-9-10-29-25)19-22-4-6-26(31-18-22)33-13-15-36-16-14-33/h2-6,9-10,17-18,23H,1,7-8,11-16,19-20H2,(H,28,29)
InChIKeyAIMWAEUZAKGBND-UHFFFAOYSA-N
XLogP3.70
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide (CID 70326079) is 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide is C=Cc1ccc(C(=O)N(Cc2ccc(N3CCSCC3)nc2)C2CCN(Cc3ncc[nH]3)CC2)nc1.
What is the InChIKey of 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?
The InChIKey is AIMWAEUZAKGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-2-21-3-5-24(30-17-21)27(35)34(23-7-11-32(12-8-23)20-25-28-9-10-29-25)19-22-4-6-26(31-18-22)33-13-15-36-16-14-33/h2-6,9-10,17-18,23H,1,7-8,11-16,19-20H2,(H,28,29).
What are the key properties of 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?
5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide has a molecular weight of 503.68 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 70326079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).