N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene

C28H33N5O2S — CID 143949628

About N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene (PubChem CID 143949628) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene
• PubChem CID: 143949628
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene
• SMILES: C=CC.COc1cccc(CN(CCN2CCCC2)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
• InChI: InChI=1S/C25H27N5O2S.C3H6/c1-32-21-6-4-5-18(13-21)17-30(12-11-29-9-2-3-10-29)25(31)24-28-22-8-7-19(14-23(22)33-24)20-15-26-27-16-20;1-3-2/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,26,27);3H,1H2,2H3
• InChIKey: TYIFRMBDGGPLOT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene (CID 143949628) is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene is C=CC.COc1cccc(CN(CCN2CCCC2)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene?

The InChIKey is TYIFRMBDGGPLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S.C3H6/c1-32-21-6-4-5-18(13-21)17-30(12-11-29-9-2-3-10-29)25(31)24-28-22-8-7-19(14-23(22)33-24)20-15-26-27-16-20;1-3-2/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,26,27);3H,1H2,2H3.

What are the key properties of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene?

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene has a molecular weight of 503.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene is sourced from PubChem (CID 143949628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).