2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C19H22ClN3O3S — CID 39964978

IUPAC2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(Cl)c(C)cc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-13-10-15(16(26-2)11-14(13)20)21-12-18(24)22-5-7-23(8-6-22)19(25)17-4-3-9-27-17/h3-4,9-11,21H,5-8,12H2,1-2H3
InChIKeySCKKDIAYFFALMA-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.12
Rot. Bonds5

About 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 39964978) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID39964978
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(Cl)c(C)cc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-13-10-15(16(26-2)11-14(13)20)21-12-18(24)22-5-7-23(8-6-22)19(25)17-4-3-9-27-17/h3-4,9-11,21H,5-8,12H2,1-2H3
InChIKeySCKKDIAYFFALMA-UHFFFAOYSA-N
XLogP3.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18096648
2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 86972151
N-cyclopropyl-4-methoxy-3-[[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]amino]benzenesulfonamide
CID 31417881
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2559010
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
2-(4-chloro-2-methoxy-5-methylanilino)-1-(2-methylmorpholin-4-yl)ethanone
CID 51111589
2-(2-ethylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43015996
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
N-[[(2S)-oxolan-2-yl]methyl]-2-[[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]amino]benzamide
CID 41143724

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 39964978) is 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is COc1cc(Cl)c(C)cc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SCKKDIAYFFALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-13-10-15(16(26-2)11-14(13)20)21-12-18(24)22-5-7-23(8-6-22)19(25)17-4-3-9-27-17/h3-4,9-11,21H,5-8,12H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 407.92 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39964978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).