4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide

C34H38ClN7O3S — CID 59255807

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc1Cl)CC2
InChIInChI=1S/C34H38ClN7O3S/c1-19-17-41(18-20(2)45-19)25-9-7-24(8-10-25)38-33(44)22-6-13-29(27(35)15-22)42-31-26(30(40-42)23-5-4-14-36-16-23)11-12-28-32(31)46-34(39-28)37-21(3)43/h4-6,13-16,19-20,24-25H,7-12,17-18H2,1-3H3,(H,38,44)(H,37,39,43)/t19-,20+,24?,25?
InChIKeyBAFWJATVQXCGNZ-KVEMZPMDSA-N
MW660.24 g/mol
LogP5.92
Rot. Bonds6

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide (PubChem CID 59255807) has the molecular formula C34H38ClN7O3S and a molecular weight of 660.24 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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide
PubChem CID59255807
Molecular FormulaC34H38ClN7O3S
Molecular Weight660.24 g/mol
Exact Mass659.24
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc1Cl)CC2
InChIInChI=1S/C34H38ClN7O3S/c1-19-17-41(18-20(2)45-19)25-9-7-24(8-10-25)38-33(44)22-6-13-29(27(35)15-22)42-31-26(30(40-42)23-5-4-14-36-16-23)11-12-28-32(31)46-34(39-28)37-21(3)43/h4-6,13-16,19-20,24-25H,7-12,17-18H2,1-3H3,(H,38,44)(H,37,39,43)/t19-,20+,24?,25?
InChIKeyBAFWJATVQXCGNZ-KVEMZPMDSA-N
XLogP5.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.24
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide with MolForge

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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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide (CID 59255807) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NC3CCC(N4C[C@@H](C)O[C@@H](C)C4)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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide?
The InChIKey is BAFWJATVQXCGNZ-KVEMZPMDSA-N. The full InChI is InChI=1S/C34H38ClN7O3S/c1-19-17-41(18-20(2)45-19)25-9-7-24(8-10-25)38-33(44)22-6-13-29(27(35)15-22)42-31-26(30(40-42)23-5-4-14-36-16-23)11-12-28-32(31)46-34(39-28)37-21(3)43/h4-6,13-16,19-20,24-25H,7-12,17-18H2,1-3H3,(H,38,44)(H,37,39,43)/t19-,20+,24?,25?.
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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide has a molecular weight of 660.24 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]benzamide is sourced from PubChem (CID 59255807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).