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

C27H30N6O4S2 — CID 20635501

IUPACN-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C27H30N6O4S2/c1-17(34)29-23-10-9-21(15-22(23)26(37)33-13-11-32(12-14-33)18(2)35)38-24-16-28-27(39-24)30-25(36)19-5-7-20(8-6-19)31(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,29,34)(H,28,30,36)
InChIKeyAUKRLJSUNHCDDH-UHFFFAOYSA-N
MW566.71 g/mol
LogP3.88
Rot. Bonds7

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

N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 20635501) has the molecular formula C27H30N6O4S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID20635501
Molecular FormulaC27H30N6O4S2
Molecular Weight566.71 g/mol
Exact Mass566.18
IUPAC NameN-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C27H30N6O4S2/c1-17(34)29-23-10-9-21(15-22(23)26(37)33-13-11-32(12-14-33)18(2)35)38-24-16-28-27(39-24)30-25(36)19-5-7-20(8-6-19)31(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,29,34)(H,28,30,36)
InChIKeyAUKRLJSUNHCDDH-UHFFFAOYSA-N
XLogP3.88
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide with MolForge

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Related Compounds

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-(5-(1-acetylpiperazine-4-carbonyl)-2,4-dimethylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170396
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-aminophenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170398
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
3-[(2-amino-1,3-thiazol-5-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398103

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 20635501) is N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is CC(=O)Nc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is AUKRLJSUNHCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S2/c1-17(34)29-23-10-9-21(15-22(23)26(37)33-13-11-32(12-14-33)18(2)35)38-24-16-28-27(39-24)30-25(36)19-5-7-20(8-6-19)31(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,29,34)(H,28,30,36).
What are the key properties of N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 566.71 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-acetamido-3-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 20635501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).