1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one

C21H26N4O2S2 — CID 167084743

IUPAC1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC)s3)c(C)cc2CC)CC1
InChIInChI=1S/C21H26N4O2S2/c1-5-15-11-14(3)17(28-19-13-23-21(22-4)29-19)12-16(15)20(27)25-9-7-24(8-10-25)18(26)6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,22,23)
InChIKeyWMTWHRIYCGRBNB-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167084743) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167084743
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC)s3)c(C)cc2CC)CC1
InChIInChI=1S/C21H26N4O2S2/c1-5-15-11-14(3)17(28-19-13-23-21(22-4)29-19)12-16(15)20(27)25-9-7-24(8-10-25)18(26)6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,22,23)
InChIKeyWMTWHRIYCGRBNB-UHFFFAOYSA-N
XLogP3.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
CID 134517994
N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 142348012
N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
CID 148992056
(E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 167084738
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide
CID 20635516
N-[5-[4-methoxy-2-methyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 142348020
1-[4-[5-[[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 22170423
N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517424
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]benzamide
CID 76961553
N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2,4-dimethyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(2S)-2-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3S)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-4-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[[5-methyl-2-(4-prop-2-enoylpiperazine-1-carbonyl)-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 158505777
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
CID 168849862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 167084743) is 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC)s3)c(C)cc2CC)CC1.
What is the InChIKey of 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WMTWHRIYCGRBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-15-11-14(3)17(28-19-13-23-21(22-4)29-19)12-16(15)20(27)25-9-7-24(8-10-25)18(26)6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,22,23).
What are the key properties of 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.60 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethyl-4-methyl-5-[[2-(methylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167084743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).