N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide

C25H28N6O3S2 — CID 22170398

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1
InChIInChI=1S/C25H28N6O3S2/c1-16(32)30-10-12-31(13-11-30)24(34)20-14-19(8-9-21(20)26)35-22-15-27-25(36-22)28-23(33)17-4-6-18(7-5-17)29(2)3/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28,33)
InChIKeyWPPDGWMXKWIRFC-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.50
Rot. Bonds6

About N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 22170398) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID22170398
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1
InChIInChI=1S/C25H28N6O3S2/c1-16(32)30-10-12-31(13-11-30)24(34)20-14-19(8-9-21(20)26)35-22-15-27-25(36-22)28-23(33)17-4-6-18(7-5-17)29(2)3/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28,33)
InChIKeyWPPDGWMXKWIRFC-UHFFFAOYSA-N
XLogP3.50
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-(pyrrolidin-1-yl)benzamide
CID 2519269
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide
CID 162369728
N-(5-(3-(1-acetylpiperazine-4-carbonyl)phenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 9914277
1-(4-(3-(2-(Pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10181704
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-2-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 10301758
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-(piperazin-1-yl)benzamide
CID 20635404
N-(5-(4-acetamido-3-(1-acetylpiperazine-4-carbonyl)phenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635501
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-2,4-dimethylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170396
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170403
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170436
4-(4-Methyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-N-thiazol-2-yl-benzamide
CID 44403058

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 22170398) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is WPPDGWMXKWIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-16(32)30-10-12-31(13-11-30)24(34)20-14-19(8-9-21(20)26)35-22-15-27-25(36-22)28-23(33)17-4-6-18(7-5-17)29(2)3/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28,33).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 524.67 g/mol, XLogP of 3.50, 6 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-aminophenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 22170398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).