[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C29H23F2N9O2S — CID 167408055

About [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 167408055) has the molecular formula C29H23F2N9O2S and a molecular weight of 599.63 g/mol. Its IUPAC name is [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• PubChem CID: 167408055
• Molecular Formula: C29H23F2N9O2S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• SMILES: O=C(c1cc(-c2nc3cc(-c4nccs4)ccc3o2)ccn1)N1CCN([C@@H](c2ccccc2)c2nnn(C(F)F)n2)CC1
• InChI: InChI=1S/C29H23F2N9O2S/c30-29(31)40-36-25(35-37-40)24(18-4-2-1-3-5-18)38-11-13-39(14-12-38)28(41)22-16-19(8-9-32-22)26-34-21-17-20(6-7-23(21)42-26)27-33-10-15-43-27/h1-10,15-17,24,29H,11-14H2/t24-/m0/s1
• InChIKey: MXFWTISONUSVCD-DEOSSOPVSA-N
• XLogP: 4.94
• TPSA: 118.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The IUPAC name of [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 167408055) is [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is O=C(c1cc(-c2nc3cc(-c4nccs4)ccc3o2)ccn1)N1CCN([C@@H](c2ccccc2)c2nnn(C(F)F)n2)CC1.

What is the InChIKey of [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The InChIKey is MXFWTISONUSVCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23F2N9O2S/c30-29(31)40-36-25(35-37-40)24(18-4-2-1-3-5-18)38-11-13-39(14-12-38)28(41)22-16-19(8-9-32-22)26-34-21-17-20(6-7-23(21)42-26)27-33-10-15-43-27/h1-10,15-17,24,29H,11-14H2/t24-/m0/s1.

What are the key properties of [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 599.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 167408055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).