N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide

C27H25F2N9O4S — CID 167407989

About N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide

N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide (PubChem CID 167407989) has the molecular formula C27H25F2N9O4S and a molecular weight of 609.62 g/mol. Its IUPAC name is N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide
• PubChem CID: 167407989
• Molecular Formula: C27H25F2N9O4S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.17
• IUPAC Name: N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C27H25F2N9O4S/c1-43(40,41)34-19-7-8-22-20(16-19)31-25(42-22)18-9-10-30-21(15-18)26(39)37-13-11-36(12-14-37)23(17-5-3-2-4-6-17)24-32-35-38(33-24)27(28)29/h2-10,15-16,23,27,34H,11-14H2,1H3/t23-/m0/s1
• InChIKey: YRVZVUQBXHRBIO-QHCPKHFHSA-N
• XLogP: 3.19
• TPSA: 152.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide?

The IUPAC name of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide (CID 167407989) is N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1.

What is the InChIKey of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide?

The InChIKey is YRVZVUQBXHRBIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F2N9O4S/c1-43(40,41)34-19-7-8-22-20(16-19)31-25(42-22)18-9-10-30-21(15-18)26(39)37-13-11-36(12-14-37)23(17-5-3-2-4-6-17)24-32-35-38(33-24)27(28)29/h2-10,15-16,23,27,34H,11-14H2,1H3/t23-/m0/s1.

What are the key properties of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide?

N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide has a molecular weight of 609.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]methanesulfonamide is sourced from PubChem (CID 167407989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).