N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide

C17H23N3O2S — CID 45269086

IUPACN-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NCCO)CC2)sc2ccccc12
InChIInChI=1S/C17H23N3O2S/c1-13-14-4-2-3-5-15(14)23-16(13)12-19-7-9-20(10-8-19)17(22)18-6-11-21/h2-5,21H,6-12H2,1H3,(H,18,22)
InChIKeyYBRFWVUMSROKGY-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.03
Rot. Bonds4

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

N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45269086) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45269086
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NCCO)CC2)sc2ccccc12
InChIInChI=1S/C17H23N3O2S/c1-13-14-4-2-3-5-15(14)23-16(13)12-19-7-9-20(10-8-19)17(22)18-6-11-21/h2-5,21H,6-12H2,1H3,(H,18,22)
InChIKeyYBRFWVUMSROKGY-UHFFFAOYSA-N
XLogP2.03
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-(5-hydroxypentyl)urea
CID 10687304
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-imidazolidin-2-one
CID 10424894
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-(2-hydroxyethyl)urea
CID 10779135
US11485731, Example 1AD
CID 142428293
US11485731, Example 1AE
CID 142428354
US11485731, Example 1AC
CID 142428375
N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45269937
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 45269942
N-cyclohexyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45271588
N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45271589
N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45273371
N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45273372

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45269086) is N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)NCCO)CC2)sc2ccccc12.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is YBRFWVUMSROKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-14-4-2-3-5-15(14)23-16(13)12-19-7-9-20(10-8-19)17(22)18-6-11-21/h2-5,21H,6-12H2,1H3,(H,18,22).
What are the key properties of N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45269086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).