2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide

C38H33Cl2N7O4S — CID 11050959

IUPAC2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
SMILESCC(=O)N1N=C(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)CC4=NN(C(C)=O)C(c5ccccc5Cl)C4)ccc2N3)CC1c1ccccc1Cl
InChIInChI=1S/C38H33Cl2N7O4S/c1-21(48)46-33(27-7-3-5-9-29(27)39)15-25(44-46)19-37(50)41-23-11-13-31-35(17-23)52-36-18-24(12-14-32(36)43-31)42-38(51)20-26-16-34(47(45-26)22(2)49)28-8-4-6-10-30(28)40/h3-14,17-18,33-34,43H,15-16,19-20H2,1-2H3,(H,41,50)(H,42,51)
InChIKeyFINAOYZVIBFCJK-UHFFFAOYSA-N
MW754.70 g/mol
LogP8.56
Rot. Bonds8

About 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide

2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide (PubChem CID 11050959) has the molecular formula C38H33Cl2N7O4S and a molecular weight of 754.70 g/mol. Its IUPAC name is 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
PubChem CID11050959
Molecular FormulaC38H33Cl2N7O4S
Molecular Weight754.70 g/mol
Exact Mass753.17
IUPAC Name2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide
SMILESCC(=O)N1N=C(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)CC4=NN(C(C)=O)C(c5ccccc5Cl)C4)ccc2N3)CC1c1ccccc1Cl
InChIInChI=1S/C38H33Cl2N7O4S/c1-21(48)46-33(27-7-3-5-9-29(27)39)15-25(44-46)19-37(50)41-23-11-13-31-35(17-23)52-36-18-24(12-14-32(36)43-31)42-38(51)20-26-16-34(47(45-26)22(2)49)28-8-4-6-10-30(28)40/h3-14,17-18,33-34,43H,15-16,19-20H2,1-2H3,(H,41,50)(H,42,51)
InChIKeyFINAOYZVIBFCJK-UHFFFAOYSA-N
XLogP8.56
TPSA135.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The IUPAC name of 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide (CID 11050959) is 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide.
What is the SMILES notation for 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The canonical SMILES for 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide is CC(=O)N1N=C(CC(=O)Nc2ccc3c(c2)Sc2cc(NC(=O)CC4=NN(C(C)=O)C(c5ccccc5Cl)C4)ccc2N3)CC1c1ccccc1Cl.
What is the InChIKey of 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
The InChIKey is FINAOYZVIBFCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2N7O4S/c1-21(48)46-33(27-7-3-5-9-29(27)39)15-25(44-46)19-37(50)41-23-11-13-31-35(17-23)52-36-18-24(12-14-32(36)43-31)42-38(51)20-26-16-34(47(45-26)22(2)49)28-8-4-6-10-30(28)40/h3-14,17-18,33-34,43H,15-16,19-20H2,1-2H3,(H,41,50)(H,42,51).
What are the key properties of 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide?
2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide has a molecular weight of 754.70 g/mol, XLogP of 8.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-N-[7-[[2-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]acetyl]amino]-10H-phenothiazin-3-yl]acetamide is sourced from PubChem (CID 11050959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).