N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide

C25H30N6O3S2 — CID 20635488

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cc(C(C)(C)C)[nH]n4)s3)c2)CC1
InChIInChI=1S/C25H30N6O3S2/c1-16(32)30-8-10-31(11-9-30)23(34)18-7-5-6-17(12-18)15-35-21-14-26-24(36-21)27-22(33)19-13-20(29-28-19)25(2,3)4/h5-7,12-14H,8-11,15H2,1-4H3,(H,28,29)(H,26,27,33)
InChIKeyOTZFJEDSEYMIFD-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.01
Rot. Bonds6

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide (PubChem CID 20635488) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide
PubChem CID20635488
Molecular FormulaC25H30N6O3S2
Molecular Weight526.69 g/mol
Exact Mass526.18
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cc(C(C)(C)C)[nH]n4)s3)c2)CC1
InChIInChI=1S/C25H30N6O3S2/c1-16(32)30-8-10-31(11-9-30)23(34)18-7-5-6-17(12-18)15-35-21-14-26-24(36-21)27-22(33)19-13-20(29-28-19)25(2,3)4/h5-7,12-14H,8-11,15H2,1-4H3,(H,28,29)(H,26,27,33)
InChIKeyOTZFJEDSEYMIFD-UHFFFAOYSA-N
XLogP4.01
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 20635429
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide
CID 20635436
N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
CID 142149289
N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide
CID 20635426
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide
CID 20635395
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide
CID 20635425
5-tert-butyl-N-[3-(ethylaminomethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 119438538
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 171352339
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
N-[5-[4-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 20635500

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide (CID 20635488) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide is CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cc(C(C)(C)C)[nH]n4)s3)c2)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The InChIKey is OTZFJEDSEYMIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-16(32)30-8-10-31(11-9-30)23(34)18-7-5-6-17(12-18)15-35-21-14-26-24(36-21)27-22(33)19-13-20(29-28-19)25(2,3)4/h5-7,12-14H,8-11,15H2,1-4H3,(H,28,29)(H,26,27,33).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 20635488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).