N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H31N3OS — CID 3244633

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1
InChIInChI=1S/C19H31N3OS/c1-2-21-11-13-22(14-12-21)10-6-9-20-19(23)17-15-24-18-8-5-3-4-7-16(17)18/h15H,2-14H2,1H3,(H,20,23)
InChIKeyMEDNNPLNMHHDHL-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.77
Rot. Bonds6

About N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3244633) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3244633
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1
InChIInChI=1S/C19H31N3OS/c1-2-21-11-13-22(14-12-21)10-6-9-20-19(23)17-15-24-18-8-5-3-4-7-16(17)18/h15H,2-14H2,1H3,(H,20,23)
InChIKeyMEDNNPLNMHHDHL-UHFFFAOYSA-N
XLogP2.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6622893
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29412625
5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
CID 120647882
2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3244633) is N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is MEDNNPLNMHHDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-2-21-11-13-22(14-12-21)10-6-9-20-19(23)17-15-24-18-8-5-3-4-7-16(17)18/h15H,2-14H2,1H3,(H,20,23).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 349.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3244633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).