4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide

C23H34ClN5O3S — CID 158573725

About 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide (PubChem CID 158573725) has the molecular formula C23H34ClN5O3S and a molecular weight of 496.08 g/mol. Its IUPAC name is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide
• PubChem CID: 158573725
• Molecular Formula: C23H34ClN5O3S
• Molecular Weight: 496.08 g/mol
• Exact Mass: 495.21
• IUPAC Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide
• SMILES: C=S1(=O)CCCN1CCNC(=O)N1CCC(C(C)(C)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1
• InChI: InChI=1S/C23H34ClN5O3S/c1-23(2,21(30)19-14-18(24)13-16-15-26-27-20(16)19)17-5-9-28(10-6-17)22(31)25-7-11-29-8-4-12-33(29,3)32/h13-15,17,21,30H,3-12H2,1-2H3,(H,25,31)(H,26,27)/t21-,33?/m1/s1
• InChIKey: MYAQDUWIHVBCSK-GGPMTTHASA-N
• XLogP: 3.03
• TPSA: 101.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.08
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide (CID 158573725) is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide is C=S1(=O)CCCN1CCNC(=O)N1CCC(C(C)(C)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1.

What is the InChIKey of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide?

The InChIKey is MYAQDUWIHVBCSK-GGPMTTHASA-N. The full InChI is InChI=1S/C23H34ClN5O3S/c1-23(2,21(30)19-14-18(24)13-16-15-26-27-20(16)19)17-5-9-28(10-6-17)22(31)25-7-11-29-8-4-12-33(29,3)32/h13-15,17,21,30H,3-12H2,1-2H3,(H,25,31)(H,26,27)/t21-,33?/m1/s1.

What are the key properties of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide?

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 496.08 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 158573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).