N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H21N3O3S — CID 91759697

IUPACN-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCCc1nc(CNC(=O)c2cc3c(s2)CCCCC3)no1
InChIInChI=1S/C16H21N3O3S/c1-21-8-7-15-18-14(19-22-15)10-17-16(20)13-9-11-5-3-2-4-6-12(11)23-13/h9H,2-8,10H2,1H3,(H,17,20)
InChIKeyPXDLFFOJYXZQNJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.52
Rot. Bonds6

About N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 91759697) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID91759697
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCCc1nc(CNC(=O)c2cc3c(s2)CCCCC3)no1
InChIInChI=1S/C16H21N3O3S/c1-21-8-7-15-18-14(19-22-15)10-17-16(20)13-9-11-5-3-2-4-6-12(11)23-13/h9H,2-8,10H2,1H3,(H,17,20)
InChIKeyPXDLFFOJYXZQNJ-UHFFFAOYSA-N
XLogP2.52
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-[[3-(methoxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55717122
N-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24538278
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 120957836
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131950712
N-(1H-pyrazol-4-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 60736225
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114298734
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 91759697) is N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is COCCc1nc(CNC(=O)c2cc3c(s2)CCCCC3)no1.
What is the InChIKey of N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is PXDLFFOJYXZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-21-8-7-15-18-14(19-22-15)10-17-16(20)13-9-11-5-3-2-4-6-12(11)23-13/h9H,2-8,10H2,1H3,(H,17,20).
What are the key properties of N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 91759697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).