N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide

C25H26N6OS — CID 147574206

IUPACN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)CC)sc2-3)cn1
InChIInChI=1S/C25H26N6OS/c1-4-21(32)29-25-28-18-12-11-17-22(16-10-13-20(26-5-2)27-14-16)30-31(23(17)24(18)33-25)19-9-7-6-8-15(19)3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,26,27)(H,28,29,32)
InChIKeyFVDHLWWTNAZACE-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.25
Rot. Bonds6

About N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide

N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide (PubChem CID 147574206) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide.

Molecular Properties

Compound NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
PubChem CID147574206
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)CC)sc2-3)cn1
InChIInChI=1S/C25H26N6OS/c1-4-21(32)29-25-28-18-12-11-17-22(16-10-13-20(26-5-2)27-14-16)30-31(23(17)24(18)33-25)19-9-7-6-8-15(19)3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,26,27)(H,28,29,32)
InChIKeyFVDHLWWTNAZACE-UHFFFAOYSA-N
XLogP5.25
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide (CID 147574206) is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide.
What is the SMILES notation for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The canonical SMILES for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide is CCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)CC)sc2-3)cn1.
What is the InChIKey of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The InChIKey is FVDHLWWTNAZACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-4-21(32)29-25-28-18-12-11-17-22(16-10-13-20(26-5-2)27-14-16)30-31(23(17)24(18)33-25)19-9-7-6-8-15(19)3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,26,27)(H,28,29,32).
What are the key properties of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide has a molecular weight of 458.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide is sourced from PubChem (CID 147574206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).