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

C22H27N5OS — CID 45268215

IUPACN-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCNc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C22H27N5OS/c1-3-23-21-9-8-17(14-24-21)25-22(28)27-12-10-26(11-13-27)15-20-16(2)18-6-4-5-7-19(18)29-20/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyMKDFFBKXSBARKH-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.39
Rot. Bonds5

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

N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45268215) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45268215
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCNc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C22H27N5OS/c1-3-23-21-9-8-17(14-24-21)25-22(28)27-12-10-26(11-13-27)15-20-16(2)18-6-4-5-7-19(18)29-20/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyMKDFFBKXSBARKH-UHFFFAOYSA-N
XLogP4.39
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45268215) is N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is CCNc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1.
What is the InChIKey of N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is MKDFFBKXSBARKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-3-23-21-9-8-17(14-24-21)25-22(28)27-12-10-26(11-13-27)15-20-16(2)18-6-4-5-7-19(18)29-20/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45268215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).