N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

C30H36N6O3S2 — CID 20635404

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1
InChIInChI=1S/C30H36N6O3S2/c1-20-16-23(17-26(21(20)2)29(39)36-14-12-34(13-15-36)22(3)37)19-40-27-18-32-30(41-27)33-28(38)24-4-6-25(7-5-24)35-10-8-31-9-11-35/h4-7,16-18,31H,8-15,19H2,1-3H3,(H,32,33,38)
InChIKeyPFFUHUKZADCSFP-UHFFFAOYSA-N
MW592.79 g/mol
LogP4.02
Rot. Bonds7

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 20635404) has the molecular formula C30H36N6O3S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
PubChem CID20635404
Molecular FormulaC30H36N6O3S2
Molecular Weight592.79 g/mol
Exact Mass592.23
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1
InChIInChI=1S/C30H36N6O3S2/c1-20-16-23(17-26(21(20)2)29(39)36-14-12-34(13-15-36)22(3)37)19-40-27-18-32-30(41-27)33-28(38)24-4-6-25(7-5-24)35-10-8-31-9-11-35/h4-7,16-18,31H,8-15,19H2,1-3H3,(H,32,33,38)
InChIKeyPFFUHUKZADCSFP-UHFFFAOYSA-N
XLogP4.02
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.79
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-((3,3-dimethylbutan-2-ylamino)methyl)benzamide
CID 11527400
2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351555
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829002
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829038
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
3-((2-acetamidothiazol-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 54586232
2-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 577307
N-(5-(3-(1-acetylpiperazine-4-carbonyl)phenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 9914277
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-2-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 10301758
4-(3,3-dimethylbutyrylamino)-2-methyl-N-thiazol-2-ylbenzamide
CID 11151693
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 20635392
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-((1-hydroxy-3-methylbutan-2-ylamino)methyl)benzamide
CID 20635396

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (CID 20635404) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is PFFUHUKZADCSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S2/c1-20-16-23(17-26(21(20)2)29(39)36-14-12-34(13-15-36)22(3)37)19-40-27-18-32-30(41-27)33-28(38)24-4-6-25(7-5-24)35-10-8-31-9-11-35/h4-7,16-18,31H,8-15,19H2,1-3H3,(H,32,33,38).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 592.79 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 20635404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).