N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide

C26H24F2N6O2S2 — CID 146594967

About N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide

N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide (PubChem CID 146594967) has the molecular formula C26H24F2N6O2S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
• PubChem CID: 146594967
• Molecular Formula: C26H24F2N6O2S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.14
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
• SMILES: CC1Cc2cccnc2N1SNC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
• InChI: InChI=1S/C26H24F2N6O2S2/c1-15-8-17-4-3-7-29-24(17)34(15)38-32-26(36)31-22(11-16-9-18(27)12-19(28)10-16)25(35)33(2)20-5-6-23-21(13-20)30-14-37-23/h3-7,9-10,12-15,22H,8,11H2,1-2H3,(H2,31,32,36)
• InChIKey: GJQVOGWSPJCJAH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide (CID 146594967) is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide is CC1Cc2cccnc2N1SNC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide?

The InChIKey is GJQVOGWSPJCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2S2/c1-15-8-17-4-3-7-29-24(17)34(15)38-32-26(36)31-22(11-16-9-18(27)12-19(28)10-16)25(35)33(2)20-5-6-23-21(13-20)30-14-37-23/h3-7,9-10,12-15,22H,8,11H2,1-2H3,(H2,31,32,36).

What are the key properties of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide?

N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide has a molecular weight of 554.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide is sourced from PubChem (CID 146594967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).