[2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate

C27H27N5O5S — CID 174677708

About [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate

[2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate (PubChem CID 174677708) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate.

Molecular Properties

• Compound Name: [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate
• PubChem CID: 174677708
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate
• SMILES: CC(=O)c1ccn(Cc2nc(OC(=O)N(C(=O)c3nc(C4CC4)sc3-c3ccccc3)C(C)(C)C)co2)n1
• InChI: InChI=1S/C27H27N5O5S/c1-16(33)19-12-13-31(30-19)14-20-28-21(15-36-20)37-26(35)32(27(2,3)4)25(34)22-23(17-8-6-5-7-9-17)38-24(29-22)18-10-11-18/h5-9,12-13,15,18H,10-11,14H2,1-4H3
• InChIKey: HWEJSGMDJZTXDD-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 120.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate?

The IUPAC name of [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate (CID 174677708) is [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate.

What is the SMILES notation for [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate?

The canonical SMILES for [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate is CC(=O)c1ccn(Cc2nc(OC(=O)N(C(=O)c3nc(C4CC4)sc3-c3ccccc3)C(C)(C)C)co2)n1.

What is the InChIKey of [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate?

The InChIKey is HWEJSGMDJZTXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-16(33)19-12-13-31(30-19)14-20-28-21(15-36-20)37-26(35)32(27(2,3)4)25(34)22-23(17-8-6-5-7-9-17)38-24(29-22)18-10-11-18/h5-9,12-13,15,18H,10-11,14H2,1-4H3.

What are the key properties of [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate?

[2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate has a molecular weight of 533.61 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate is sourced from PubChem (CID 174677708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).