(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide

C30H33N3O6S — CID 118401187

IUPAC(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)s1
InChIInChI=1S/C30H33N3O6S/c1-17(22(15-31)29(37)32-16-23-26(34)27(35)28(36)30(38)39-23)24-9-10-25(40-24)20-6-5-19-14-21(8-7-18(19)13-20)33-11-3-2-4-12-33/h5-10,13-14,23,26-28,30,34-36,38H,2-4,11-12,16H2,1H3,(H,32,37)/b22-17+/t23-,26-,27+,28-,30?/m1/s1
InChIKeyOCQCAVVKRUIVMK-ABFAGIPNSA-N
MW563.68 g/mol
LogP2.77
Rot. Bonds6

About (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide

(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (PubChem CID 118401187) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
PubChem CID118401187
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)s1
InChIInChI=1S/C30H33N3O6S/c1-17(22(15-31)29(37)32-16-23-26(34)27(35)28(36)30(38)39-23)24-9-10-25(40-24)20-6-5-19-14-21(8-7-18(19)13-20)33-11-3-2-4-12-33/h5-10,13-14,23,26-28,30,34-36,38H,2-4,11-12,16H2,1H3,(H,32,37)/b22-17+/t23-,26-,27+,28-,30?/m1/s1
InChIKeyOCQCAVVKRUIVMK-ABFAGIPNSA-N
XLogP2.77
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide (CID 118401187) is (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide is C/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)s1.
What is the InChIKey of (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
The InChIKey is OCQCAVVKRUIVMK-ABFAGIPNSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-17(22(15-31)29(37)32-16-23-26(34)27(35)28(36)30(38)39-23)24-9-10-25(40-24)20-6-5-19-14-21(8-7-18(19)13-20)33-11-3-2-4-12-33/h5-10,13-14,23,26-28,30,34-36,38H,2-4,11-12,16H2,1H3,(H,32,37)/b22-17+/t23-,26-,27+,28-,30?/m1/s1.
What are the key properties of (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide?
(E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide has a molecular weight of 563.68 g/mol, XLogP of 2.77, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 118401187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).