N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide

C23H25N5O3S2 — CID 20635429

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cccn4C)s3)c2)CC1
InChIInChI=1S/C23H25N5O3S2/c1-16(29)27-9-11-28(12-10-27)22(31)18-6-3-5-17(13-18)15-32-20-14-24-23(33-20)25-21(30)19-7-4-8-26(19)2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25,30)
InChIKeyBEUAJPVDFXLGDI-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.33
Rot. Bonds6

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

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 20635429) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID20635429
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cccn4C)s3)c2)CC1
InChIInChI=1S/C23H25N5O3S2/c1-16(29)27-9-11-28(12-10-27)22(31)18-6-3-5-17(13-18)15-32-20-14-24-23(33-20)25-21(30)19-7-4-8-26(19)2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25,30)
InChIKeyBEUAJPVDFXLGDI-UHFFFAOYSA-N
XLogP3.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

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-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 20635488
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)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide
CID 20635395
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
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-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide
CID 20635403
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
N-[5-[4-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 20635500
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide (CID 20635429) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide is CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4cccn4C)s3)c2)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is BEUAJPVDFXLGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-16(29)27-9-11-28(12-10-27)22(31)18-6-3-5-17(13-18)15-32-20-14-24-23(33-20)25-21(30)19-7-4-8-26(19)2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25,30).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 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]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 20635429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).