tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate

C29H30ClN5O3S — CID 67240470

About tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate (PubChem CID 67240470) has the molecular formula C29H30ClN5O3S and a molecular weight of 564.11 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate
• PubChem CID: 67240470
• Molecular Formula: C29H30ClN5O3S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.18
• IUPAC Name: tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C4CC4)c3)S2)C1
• InChI: InChI=1S/C29H30ClN5O3S/c1-29(2,3)38-28(37)32-22-15-34(16-22)27-33-26(36)25(39-27)11-17-4-9-24-20(10-17)13-31-35(24)14-19-7-8-21(30)12-23(19)18-5-6-18/h4,7-13,18,22H,5-6,14-16H2,1-3H3,(H,32,37)
• InChIKey: MASAAYIDIBTYBH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate (CID 67240470) is tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C4CC4)c3)S2)C1.

What is the InChIKey of tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate?

The InChIKey is MASAAYIDIBTYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3S/c1-29(2,3)38-28(37)32-22-15-34(16-22)27-33-26(36)25(39-27)11-17-4-9-24-20(10-17)13-31-35(24)14-19-7-8-21(30)12-23(19)18-5-6-18/h4,7-13,18,22H,5-6,14-16H2,1-3H3,(H,32,37).

What are the key properties of tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate has a molecular weight of 564.11 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[[1-[(4-chloro-2-cyclopropylphenyl)methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 67240470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).