2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide

C12H15Cl2N3OS — CID 71845406

IUPAC2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide
SMILESO=C(NCC1CN2CCN1CC2)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c13-10-5-9(11(14)19-10)12(18)15-6-8-7-16-1-3-17(8)4-2-16/h5,8H,1-4,6-7H2,(H,15,18)
InChIKeyGISAXSGQKALXAC-UHFFFAOYSA-N
MW320.25 g/mol
LogP1.78
Rot. Bonds3

About 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide

2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide (PubChem CID 71845406) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide
PubChem CID71845406
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide
SMILESO=C(NCC1CN2CCN1CC2)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c13-10-5-9(11(14)19-10)12(18)15-6-8-7-16-1-3-17(8)4-2-16/h5,8H,1-4,6-7H2,(H,15,18)
InChIKeyGISAXSGQKALXAC-UHFFFAOYSA-N
XLogP1.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-Dichloro-3-thenoyl)-3-methyl-2-piperazinone
CID 44116488
4-(2,5-Dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one
CID 16863801
2,5-dichloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)thiophene-3-carboxamide
CID 51097659
5-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]thiophene-3-carboxamide
CID 164632782
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811652
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
2,5-dichloro-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 17409200
2,5-dichloro-N-propan-2-ylthiophene-3-carboxamide
CID 23548481
N-(2-methylpropyl)-N-[(2,5-dichlorothiophen-3-yl)-carbonyl]piperidin-4-amine
CID 68575109
2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide
CID 16639269
2,5-dichloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-3-carboxamide
CID 17410505
2,5-dichloro-N-cyclopropylthiophene-3-carboxamide
CID 27537328

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide (CID 71845406) is 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide is O=C(NCC1CN2CCN1CC2)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide?
The InChIKey is GISAXSGQKALXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c13-10-5-9(11(14)19-10)12(18)15-6-8-7-16-1-3-17(8)4-2-16/h5,8H,1-4,6-7H2,(H,15,18).
What are the key properties of 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide?
2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide has a molecular weight of 320.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 71845406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).