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

C23H25ClN6O3S2 — CID 22170423

IUPAC1-[4-[5-[[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(Sc2cnc(Nc3cc(Cl)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H25ClN6O3S2/c1-13-9-17(33-4)16(22(32)30-7-5-29(6-8-30)15(3)31)10-18(13)34-21-12-25-23(35-21)28-20-11-19(24)26-14(2)27-20/h9-12H,5-8H2,1-4H3,(H,25,26,27,28)
InChIKeyBKLBRNHWFZDVGR-UHFFFAOYSA-N
MW533.08 g/mol
LogP4.41
Rot. Bonds6

About 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

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 (PubChem CID 22170423) has the molecular formula C23H25ClN6O3S2 and a molecular weight of 533.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[5-[[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID22170423
Molecular FormulaC23H25ClN6O3S2
Molecular Weight533.08 g/mol
Exact Mass532.11
IUPAC Name1-[4-[5-[[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(Sc2cnc(Nc3cc(Cl)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H25ClN6O3S2/c1-13-9-17(33-4)16(22(32)30-7-5-29(6-8-30)15(3)31)10-18(13)34-21-12-25-23(35-21)28-20-11-19(24)26-14(2)27-20/h9-12H,5-8H2,1-4H3,(H,25,26,27,28)
InChIKeyBKLBRNHWFZDVGR-UHFFFAOYSA-N
XLogP4.41
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 20635216
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-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 168849856
2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
CID 177216773
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
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-[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
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-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
N-[5-[5-[(3R)-4-formyl-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]formamide
CID 134518138
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(Sc2cnc(Nc3cc(Cl)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 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?
The InChIKey is BKLBRNHWFZDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S2/c1-13-9-17(33-4)16(22(32)30-7-5-29(6-8-30)15(3)31)10-18(13)34-21-12-25-23(35-21)28-20-11-19(24)26-14(2)27-20/h9-12H,5-8H2,1-4H3,(H,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 533.08 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22170423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).