N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C20H29N5O4S3 — CID 24855277

About N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 24855277) has the molecular formula C20H29N5O4S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 24855277
• Molecular Formula: C20H29N5O4S3
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.14
• IUPAC Name: N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: CN(C(C)(C)C)S(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccoc2)C(C)(C)C)c1O
• InChI: InChI=1S/C20H29N5O4S3/c1-19(2,3)15(12-8-9-29-10-12)22-17-16(23-31-24-17)21-13-11-30-18(14(13)26)32(27,28)25(7)20(4,5)6/h8-11,15,26H,1-7H3,(H,21,23)(H,22,24)/t15-/m0/s1
• InChIKey: AITZTAXVYFPIBH-HNNXBMFYSA-N
• XLogP: 5.26
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 24855277) is N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CN(C(C)(C)C)S(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccoc2)C(C)(C)C)c1O.

What is the InChIKey of N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is AITZTAXVYFPIBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O4S3/c1-19(2,3)15(12-8-9-29-10-12)22-17-16(23-31-24-17)21-13-11-30-18(14(13)26)32(27,28)25(7)20(4,5)6/h8-11,15,26H,1-7H3,(H,21,23)(H,22,24)/t15-/m0/s1.

What are the key properties of N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 499.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 24855277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).