N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C25H25N5O3S2 — CID 59255582

IUPACN-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(S(=O)(=O)CC(C)C)c1)CC2
InChIInChI=1S/C25H25N5O3S2/c1-15(2)14-35(32,33)19-8-4-7-18(12-19)30-23-20(22(29-30)17-6-5-11-26-13-17)9-10-21-24(23)34-25(28-21)27-16(3)31/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,27,28,31)
InChIKeySTFHTICZLPRPRN-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.54
Rot. Bonds6

About N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255582) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59255582
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC NameN-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(S(=O)(=O)CC(C)C)c1)CC2
InChIInChI=1S/C25H25N5O3S2/c1-15(2)14-35(32,33)19-8-4-7-18(12-19)30-23-20(22(29-30)17-6-5-11-26-13-17)9-10-21-24(23)34-25(28-21)27-16(3)31/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,27,28,31)
InChIKeySTFHTICZLPRPRN-UHFFFAOYSA-N
XLogP4.54
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255582) is N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(S(=O)(=O)CC(C)C)c1)CC2.
What is the InChIKey of N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is STFHTICZLPRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-15(2)14-35(32,33)19-8-4-7-18(12-19)30-23-20(22(29-30)17-6-5-11-26-13-17)9-10-21-24(23)34-25(28-21)27-16(3)31/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,27,28,31).
What are the key properties of N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).