4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride

C25H27ClN4O3S — CID 130404907

IUPAC4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cn2)cc2sccc21
InChIInChI=1S/C25H26N4O3S.ClH/c1-29-21-10-13-33-23(21)14-22(29)25(30)28-20-5-3-2-4-17(20)16-31-24-7-6-19(15-27-24)32-18-8-11-26-12-9-18;/h2-7,10,13-15,18,26H,8-9,11-12,16H2,1H3,(H,28,30);1H
InChIKeyVFANRQJLFDUPIJ-UHFFFAOYSA-N
MW499.04 g/mol
LogP5.02
Rot. Bonds7

About 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride

4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride (PubChem CID 130404907) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride
PubChem CID130404907
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cn2)cc2sccc21
InChIInChI=1S/C25H26N4O3S.ClH/c1-29-21-10-13-33-23(21)14-22(29)25(30)28-20-5-3-2-4-17(20)16-31-24-7-6-19(15-27-24)32-18-8-11-26-12-9-18;/h2-7,10,13-15,18,26H,8-9,11-12,16H2,1H3,(H,28,30);1H
InChIKeyVFANRQJLFDUPIJ-UHFFFAOYSA-N
XLogP5.02
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride?
The IUPAC name of 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride (CID 130404907) is 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride.
What is the SMILES notation for 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride?
The canonical SMILES for 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride is Cl.Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cn2)cc2sccc21.
What is the InChIKey of 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride?
The InChIKey is VFANRQJLFDUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.ClH/c1-29-21-10-13-33-23(21)14-22(29)25(30)28-20-5-3-2-4-17(20)16-31-24-7-6-19(15-27-24)32-18-8-11-26-12-9-18;/h2-7,10,13-15,18,26H,8-9,11-12,16H2,1H3,(H,28,30);1H.
What are the key properties of 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride?
4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride has a molecular weight of 499.04 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride is sourced from PubChem (CID 130404907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).