4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide

C33H37ClN8O4S2 — CID 59255921

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1Cl)CC2
InChIInChI=1S/C33H37ClN8O4S2/c1-20(43)36-33-38-27-11-10-25-29(22-4-3-13-35-19-22)39-42(30(25)31(27)47-33)28-12-5-21(18-26(28)34)32(44)37-23-6-8-24(9-7-23)40-14-16-41(17-15-40)48(2,45)46/h3-5,12-13,18-19,23-24H,6-11,14-17H2,1-2H3,(H,37,44)(H,36,38,43)
InChIKeyJYPPDBJBOJSQJT-UHFFFAOYSA-N
MW709.30 g/mol
LogP4.39
Rot. Bonds7

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide (PubChem CID 59255921) has the molecular formula C33H37ClN8O4S2 and a molecular weight of 709.30 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide
PubChem CID59255921
Molecular FormulaC33H37ClN8O4S2
Molecular Weight709.30 g/mol
Exact Mass708.21
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1Cl)CC2
InChIInChI=1S/C33H37ClN8O4S2/c1-20(43)36-33-38-27-11-10-25-29(22-4-3-13-35-19-22)39-42(30(25)31(27)47-33)28-12-5-21(18-26(28)34)32(44)37-23-6-8-24(9-7-23)40-14-16-41(17-15-40)48(2,45)46/h3-5,12-13,18-19,23-24H,6-11,14-17H2,1-2H3,(H,37,44)(H,36,38,43)
InChIKeyJYPPDBJBOJSQJT-UHFFFAOYSA-N
XLogP4.39
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.30
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide (CID 59255921) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1Cl)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide?
The InChIKey is JYPPDBJBOJSQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN8O4S2/c1-20(43)36-33-38-27-11-10-25-29(22-4-3-13-35-19-22)39-42(30(25)31(27)47-33)28-12-5-21(18-26(28)34)32(44)37-23-6-8-24(9-7-23)40-14-16-41(17-15-40)48(2,45)46/h3-5,12-13,18-19,23-24H,6-11,14-17H2,1-2H3,(H,37,44)(H,36,38,43).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide has a molecular weight of 709.30 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide is sourced from PubChem (CID 59255921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).