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

C24H31N5OS — CID 45270784

IUPACN-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C24H31N5OS/c1-4-28(5-2)23-11-10-19(16-25-23)26-24(30)29-14-12-27(13-15-29)17-22-18(3)20-8-6-7-9-21(20)31-22/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,30)
InChIKeySBQZVPUVUKWJOW-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.80
Rot. Bonds6

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

N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45270784) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45270784
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC NameN-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1
InChIInChI=1S/C24H31N5OS/c1-4-28(5-2)23-11-10-19(16-25-23)26-24(30)29-14-12-27(13-15-29)17-22-18(3)20-8-6-7-9-21(20)31-22/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,30)
InChIKeySBQZVPUVUKWJOW-UHFFFAOYSA-N
XLogP4.80
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45270784) is N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is CCN(CC)c1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1.
What is the InChIKey of N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is SBQZVPUVUKWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-4-28(5-2)23-11-10-19(16-25-23)26-24(30)29-14-12-27(13-15-29)17-22-18(3)20-8-6-7-9-21(20)31-22/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,30).
What are the key properties of N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45270784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).