4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

C18H25N3OS — CID 45269942

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NC(C)C)CC2)sc2ccccc12
InChIInChI=1S/C18H25N3OS/c1-13(2)19-18(22)21-10-8-20(9-11-21)12-17-14(3)15-6-4-5-7-16(15)23-17/h4-7,13H,8-12H2,1-3H3,(H,19,22)
InChIKeyAVFZEBZNXTWSSH-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.45
Rot. Bonds3

About 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 45269942) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID45269942
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NC(C)C)CC2)sc2ccccc12
InChIInChI=1S/C18H25N3OS/c1-13(2)19-18(22)21-10-8-20(9-11-21)12-17-14(3)15-6-4-5-7-16(15)23-17/h4-7,13H,8-12H2,1-3H3,(H,19,22)
InChIKeyAVFZEBZNXTWSSH-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Thionaphthene, 2-[1-aminoacetamino-1-cyclohexyl]-
CID 398394
Ethan-1,2-diamine, N-[1-(2-thionaphthenyl)cyclohexyl]-N'-methyl-
CID 611997
1,2,3,4-Tetrahydro-benzo[4,5]thieno[2,3-c]pyridine-3-carboxylic acid cyclohexylamide
CID 131108
3-Methyl-1,2,3,4-tetrahydro{1}benzothieno{3,2-c}pyridine
CID 193900
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N'',N''-dimethylurea
CID 9899979
N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
1-[1-(1-Benzothiophen-2-YL)ethyl]-3-ethyl-1-hydroxyurea
CID 10706745
3-(1-(3-Methylbenzyl)-piperidin-4-yl)-5,5-di-(2-thienyl)-imidazolidin-2-one
CID 16124706
1-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
CID 21469693
N-dehydroxyzileuton
CID 10104880
1-Cyclohexyl-3-[1-[4-(phenylmethyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]urea
CID 9550850

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 45269942) is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)NC(C)C)CC2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AVFZEBZNXTWSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13(2)19-18(22)21-10-8-20(9-11-21)12-17-14(3)15-6-4-5-7-16(15)23-17/h4-7,13H,8-12H2,1-3H3,(H,19,22).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 331.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45269942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).