N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C26H28N4O3S — CID 16597913

About N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 16597913) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
• PubChem CID: 16597913
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
• SMILES: C=C1c2ccccc2C(=O)N1CCC(=O)Nc1nc(-c2cc(C)n(CC3CCCO3)c2C)cs1
• InChI: InChI=1S/C26H28N4O3S/c1-16-13-22(18(3)30(16)14-19-7-6-12-33-19)23-15-34-26(27-23)28-24(31)10-11-29-17(2)20-8-4-5-9-21(20)25(29)32/h4-5,8-9,13,15,19H,2,6-7,10-12,14H2,1,3H3,(H,27,28,31)
• InChIKey: ZSHAHHHULFTPDH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?

The IUPAC name of N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 16597913) is N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

What is the SMILES notation for N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?

The canonical SMILES for N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=C1c2ccccc2C(=O)N1CCC(=O)Nc1nc(-c2cc(C)n(CC3CCCO3)c2C)cs1.

What is the InChIKey of N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?

The InChIKey is ZSHAHHHULFTPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-16-13-22(18(3)30(16)14-19-7-6-12-33-19)23-15-34-26(27-23)28-24(31)10-11-29-17(2)20-8-4-5-9-21(20)25(29)32/h4-5,8-9,13,15,19H,2,6-7,10-12,14H2,1,3H3,(H,27,28,31).

What are the key properties of N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?

N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 476.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 16597913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).