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

C22H27N5OS — CID 45268214

IUPACN-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(N(C)C)nc3)CC2)sc2ccccc12
InChIInChI=1S/C22H27N5OS/c1-16-18-6-4-5-7-19(18)29-20(16)15-26-10-12-27(13-11-26)22(28)24-17-8-9-21(23-14-17)25(2)3/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyNBHDBULOBVNLOV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.02
Rot. Bonds4

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

N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45268214) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45268214
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(N(C)C)nc3)CC2)sc2ccccc12
InChIInChI=1S/C22H27N5OS/c1-16-18-6-4-5-7-19(18)29-20(16)15-26-10-12-27(13-11-26)22(28)24-17-8-9-21(23-14-17)25(2)3/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyNBHDBULOBVNLOV-UHFFFAOYSA-N
XLogP4.02
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45268214) is N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(N(C)C)nc3)CC2)sc2ccccc12.
What is the InChIKey of N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is NBHDBULOBVNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16-18-6-4-5-7-19(18)29-20(16)15-26-10-12-27(13-11-26)22(28)24-17-8-9-21(23-14-17)25(2)3/h4-9,14H,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-3-pyridinyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).