4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide

C25H25N5O2S — CID 45269105

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Oc4cccnc4)nc3)CC2)sc2ccccc12
InChIInChI=1S/C25H25N5O2S/c1-18-21-6-2-3-7-22(21)33-23(18)17-29-11-13-30(14-12-29)25(31)28-19-8-9-24(27-15-19)32-20-5-4-10-26-16-20/h2-10,15-16H,11-14,17H2,1H3,(H,28,31)
InChIKeyCHRPVOIKTYWJEQ-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.14
Rot. Bonds5

About 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide

4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45269105) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45269105
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Oc4cccnc4)nc3)CC2)sc2ccccc12
InChIInChI=1S/C25H25N5O2S/c1-18-21-6-2-3-7-22(21)33-23(18)17-29-11-13-30(14-12-29)25(31)28-19-8-9-24(27-15-19)32-20-5-4-10-26-16-20/h2-10,15-16H,11-14,17H2,1H3,(H,28,31)
InChIKeyCHRPVOIKTYWJEQ-UHFFFAOYSA-N
XLogP5.14
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide (CID 45269105) is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(Oc4cccnc4)nc3)CC2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is CHRPVOIKTYWJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-18-21-6-2-3-7-22(21)33-23(18)17-29-11-13-30(14-12-29)25(31)28-19-8-9-24(27-15-19)32-20-5-4-10-26-16-20/h2-10,15-16H,11-14,17H2,1H3,(H,28,31).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45269105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).