2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide

C14H19Cl2N3OS — CID 16639269

IUPAC2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide
SMILESCN1CC2CC1CN2CCCNC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H19Cl2N3OS/c1-18-7-10-5-9(18)8-19(10)4-2-3-17-14(20)11-6-12(15)21-13(11)16/h6,9-10H,2-5,7-8H2,1H3,(H,17,20)
InChIKeyWRNIJBAEUSEMPY-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.56
Rot. Bonds5

About 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide

2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide (PubChem CID 16639269) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide
PubChem CID16639269
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide
SMILESCN1CC2CC1CN2CCCNC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H19Cl2N3OS/c1-18-7-10-5-9(18)8-19(10)4-2-3-17-14(20)11-6-12(15)21-13(11)16/h6,9-10H,2-5,7-8H2,1H3,(H,17,20)
InChIKeyWRNIJBAEUSEMPY-UHFFFAOYSA-N
XLogP2.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.56
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

2,5-dichloro-N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)thiophene-3-carboxamide
CID 71863590
Ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
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-(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
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
CID 17407950
2,5-dichloro-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thiophene-3-carboxamide
CID 71845406
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
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-ethylthiophene-3-carboxamide
CID 16233820
2,5-dichloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-3-carboxamide
CID 17410505

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide (CID 16639269) is 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide is CN1CC2CC1CN2CCCNC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide?
The InChIKey is WRNIJBAEUSEMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3OS/c1-18-7-10-5-9(18)8-19(10)4-2-3-17-14(20)11-6-12(15)21-13(11)16/h6,9-10H,2-5,7-8H2,1H3,(H,17,20).
What are the key properties of 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide?
2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide has a molecular weight of 348.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]thiophene-3-carboxamide is sourced from PubChem (CID 16639269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).