N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H23N5O2S — CID 120957836

IUPACN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCNCC1c1noc(CNC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C17H23N5O2S/c1-22-7-6-18-9-12(22)16-20-15(24-21-16)10-19-17(23)14-8-11-4-2-3-5-13(11)25-14/h8,12,18H,2-7,9-10H2,1H3,(H,19,23)
InChIKeyDDNIYLUESFUPQE-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.52
Rot. Bonds4

About N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 120957836) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID120957836
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCNCC1c1noc(CNC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C17H23N5O2S/c1-22-7-6-18-9-12(22)16-20-15(24-21-16)10-19-17(23)14-8-11-4-2-3-5-13(11)25-14/h8,12,18H,2-7,9-10H2,1H3,(H,19,23)
InChIKeyDDNIYLUESFUPQE-UHFFFAOYSA-N
XLogP1.52
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
4-methoxy-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 120956782
N-(morpholin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115323761
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 91759697
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 154897116
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120959515
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120959514
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120959598
N-(3-piperazin-1-ylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43443281
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
1-[3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 120958379
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120960893

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 120957836) is N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCNCC1c1noc(CNC(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is DDNIYLUESFUPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-22-7-6-18-9-12(22)16-20-15(24-21-16)10-19-17(23)14-8-11-4-2-3-5-13(11)25-14/h8,12,18H,2-7,9-10H2,1H3,(H,19,23).
What are the key properties of N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 120957836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).