N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane

C25H33N5O2S — CID 143285535

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane (PubChem CID 143285535) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
• PubChem CID: 143285535
• Molecular Formula: C25H33N5O2S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.24
• IUPAC Name: N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
• SMILES: CC.CC.COc1ccc(-c2cc(C(=O)NCCCNc3nsc4ccccc34)[nH]n2)cc1
• InChI: InChI=1S/C21H21N5O2S.2C2H6/c1-28-15-9-7-14(8-10-15)17-13-18(25-24-17)21(27)23-12-4-11-22-20-16-5-2-3-6-19(16)29-26-20;2*1-2/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,26)(H,23,27)(H,24,25);2*1-2H3
• InChIKey: JWPXIKJTMNNHPH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane?

The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane (CID 143285535) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane.

What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane?

The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane is CC.CC.COc1ccc(-c2cc(C(=O)NCCCNc3nsc4ccccc34)[nH]n2)cc1.

What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane?

The InChIKey is JWPXIKJTMNNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.2C2H6/c1-28-15-9-7-14(8-10-15)17-13-18(25-24-17)21(27)23-12-4-11-22-20-16-5-2-3-6-19(16)29-26-20;2*1-2/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,26)(H,23,27)(H,24,25);2*1-2H3.

What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane?

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane has a molecular weight of 467.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 143285535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).