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

C26H29N5O3S2 — CID 22170403

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2C)CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-5-10-21(15-22(17)25(34)31-13-11-30(12-14-31)18(2)32)35-23-16-27-26(36-23)28-24(33)19-6-8-20(9-7-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyMBQXWTBSEOBPNA-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.23
Rot. Bonds6

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

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 22170403) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID22170403
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2C)CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-5-10-21(15-22(17)25(34)31-13-11-30(12-14-31)18(2)32)35-23-16-27-26(36-23)28-24(33)19-6-8-20(9-7-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33)
InChIKeyMBQXWTBSEOBPNA-UHFFFAOYSA-N
XLogP4.23
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-(5-(2-(6-Bromopyridin-2-ylamino)thiazol-5-ylthio)-2-methylbenzoyl)piperazin-1-yl)ethanone
CID 10165455
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-(2-cyanoethyl)-2-methyl-5-(2-(pyridin-2-ylamino)thiazol-5-ylthio)benzamide
CID 10157542
1-(4-(3-(2-(Pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10181704
1-(4-(2-Methyl-5-(2-(pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10226065
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)-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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 22170403) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]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)ccc2C)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is MBQXWTBSEOBPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-17-5-10-21(15-22(17)25(34)31-13-11-30(12-14-31)18(2)32)35-23-16-27-26(36-23)28-24(33)19-6-8-20(9-7-19)29(3)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,33).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 523.68 g/mol, XLogP of 4.23, 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)-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 22170403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).