3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C18H21ClN4O3S — CID 112772309

IUPAC3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CN1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-20-14(24)11-22-6-8-23(9-7-22)15(25)10-21-18(26)17-16(19)12-4-2-3-5-13(12)27-17/h2-5H,6-11H2,1H3,(H,20,24)(H,21,26)
InChIKeyDIOBTGYEVJFUQN-UHFFFAOYSA-N
MW408.91 g/mol
LogP1.17
Rot. Bonds5

About 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 112772309) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID112772309
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CN1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-20-14(24)11-22-6-8-23(9-7-22)15(25)10-21-18(26)17-16(19)12-4-2-3-5-13(12)27-17/h2-5H,6-11H2,1H3,(H,20,24)(H,21,26)
InChIKeyDIOBTGYEVJFUQN-UHFFFAOYSA-N
XLogP1.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9243315
3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9253941
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
3,4-dichloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 78803732
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
3-chloro-N-[2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27887356
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 112772309) is 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is CNC(=O)CN1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DIOBTGYEVJFUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-20-14(24)11-22-6-8-23(9-7-22)15(25)10-21-18(26)17-16(19)12-4-2-3-5-13(12)27-17/h2-5H,6-11H2,1H3,(H,20,24)(H,21,26).
What are the key properties of 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112772309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).