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

C26H29N5O4S2 — CID 20635514

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-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)c(C)cc2O)CC1
InChIInChI=1S/C26H29N5O4S2/c1-16-13-21(33)20(25(35)31-11-9-30(10-12-31)17(2)32)14-22(16)36-23-15-27-26(37-23)28-24(34)18-5-7-19(8-6-18)29(3)4/h5-8,13-15,33H,9-12H2,1-4H3,(H,27,28,34)
InChIKeyCYENRWZQGSRRDN-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.93
Rot. Bonds6

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

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (PubChem CID 20635514) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
PubChem CID20635514
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-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)c(C)cc2O)CC1
InChIInChI=1S/C26H29N5O4S2/c1-16-13-21(33)20(25(35)31-11-9-30(10-12-31)17(2)32)14-22(16)36-23-15-27-26(37-23)28-24(34)18-5-7-19(8-6-18)29(3)4/h5-8,13-15,33H,9-12H2,1-4H3,(H,27,28,34)
InChIKeyCYENRWZQGSRRDN-UHFFFAOYSA-N
XLogP3.93
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide (CID 20635514) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-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)c(C)cc2O)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is CYENRWZQGSRRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-16-13-21(33)20(25(35)31-11-9-30(10-12-31)17(2)32)14-22(16)36-23-15-27-26(37-23)28-24(34)18-5-7-19(8-6-18)29(3)4/h5-8,13-15,33H,9-12H2,1-4H3,(H,27,28,34).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 539.68 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-hydroxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 20635514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).