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

C26H29N7O2S — CID 87688862

IUPAC1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)NCCOC)sc2-3)cn1
InChIInChI=1S/C26H29N7O2S/c1-4-27-21-12-9-17(15-29-21)22-18-10-11-19-24(36-26(30-19)31-25(34)28-13-14-35-3)23(18)33(32-22)20-8-6-5-7-16(20)2/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,27,29)(H2,28,30,31,34)
InChIKeyUJCRALOMHJZLKY-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.66
Rot. Bonds8

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

1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea (PubChem CID 87688862) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea
PubChem CID87688862
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)NCCOC)sc2-3)cn1
InChIInChI=1S/C26H29N7O2S/c1-4-27-21-12-9-17(15-29-21)22-18-10-11-19-24(36-26(30-19)31-25(34)28-13-14-35-3)23(18)33(32-22)20-8-6-5-7-16(20)2/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,27,29)(H2,28,30,31,34)
InChIKeyUJCRALOMHJZLKY-UHFFFAOYSA-N
XLogP4.66
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea (CID 87688862) is 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea is CCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=O)NCCOC)sc2-3)cn1.
What is the InChIKey of 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea?
The InChIKey is UJCRALOMHJZLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-4-27-21-12-9-17(15-29-21)22-18-10-11-19-24(36-26(30-19)31-25(34)28-13-14-35-3)23(18)33(32-22)20-8-6-5-7-16(20)2/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,27,29)(H2,28,30,31,34).
What are the key properties of 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea?
1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea has a molecular weight of 503.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 87688862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).