3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide

C17H21Cl2N3OS — CID 121238065

IUPAC3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C17H21Cl2N3OS/c1-21-7-9-22(10-8-21)6-2-5-20-17(23)16-15(19)13-4-3-12(18)11-14(13)24-16/h3-4,11H,2,5-10H2,1H3,(H,20,23)
InChIKeyGZAXVWCLXRHZSP-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.58
Rot. Bonds5

About 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 121238065) has the molecular formula C17H21Cl2N3OS and a molecular weight of 386.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID121238065
Molecular FormulaC17H21Cl2N3OS
Molecular Weight386.35 g/mol
Exact Mass385.08
IUPAC Name3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C17H21Cl2N3OS/c1-21-7-9-22(10-8-21)6-2-5-20-17(23)16-15(19)13-4-3-12(18)11-14(13)24-16/h3-4,11H,2,5-10H2,1H3,(H,20,23)
InChIKeyGZAXVWCLXRHZSP-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.58
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

3-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3579902
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3142178
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 18376966
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide (CID 121238065) is 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide is CN1CCN(CCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GZAXVWCLXRHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3OS/c1-21-7-9-22(10-8-21)6-2-5-20-17(23)16-15(19)13-4-3-12(18)11-14(13)24-16/h3-4,11H,2,5-10H2,1H3,(H,20,23).
What are the key properties of 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 386.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121238065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).