trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C25H26N2O3S — CID 129261146

IUPACtrans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N2O3S/c1-16-13-17(4-5-22(16)30-19-7-10-29-11-8-19)18-6-9-26-24(14-18)27-25(28)21-15-20(21)23-3-2-12-31-23/h2-6,9,12-14,19-21H,7-8,10-11,15H2,1H3,(H,26,27,28)/t20-,21-/m1/s1
InChIKeyRLALDPPDPVARQJ-NHCUHLMSSA-N
MW434.56 g/mol
LogP5.42
Rot. Bonds6

About trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 129261146) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID129261146
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Nametrans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N2O3S/c1-16-13-17(4-5-22(16)30-19-7-10-29-11-8-19)18-6-9-26-24(14-18)27-25(28)21-15-20(21)23-3-2-12-31-23/h2-6,9,12-14,19-21H,7-8,10-11,15H2,1H3,(H,26,27,28)/t20-,21-/m1/s1
InChIKeyRLALDPPDPVARQJ-NHCUHLMSSA-N
XLogP5.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 129261146) is trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1.
What is the InChIKey of trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is RLALDPPDPVARQJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-13-17(4-5-22(16)30-19-7-10-29-11-8-19)18-6-9-26-24(14-18)27-25(28)21-15-20(21)23-3-2-12-31-23/h2-6,9,12-14,19-21H,7-8,10-11,15H2,1H3,(H,26,27,28)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129261146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).