[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C28H23F3N6O3S — CID 135302386

IUPAC[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1nnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)s1
InChIInChI=1S/C28H23F3N6O3S/c1-17-34-35-26(41-17)24(18-5-3-2-4-6-18)36-11-13-37(14-12-36)27(38)22-15-19(9-10-32-22)25-33-21-16-20(40-28(29,30)31)7-8-23(21)39-25/h2-10,15-16,24H,11-14H2,1H3
InChIKeyAGIHTDYOQKUOEH-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.50
Rot. Bonds6

About [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 135302386) has the molecular formula C28H23F3N6O3S and a molecular weight of 580.59 g/mol. Its IUPAC name is [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID135302386
Molecular FormulaC28H23F3N6O3S
Molecular Weight580.59 g/mol
Exact Mass580.15
IUPAC Name[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1nnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)s1
InChIInChI=1S/C28H23F3N6O3S/c1-17-34-35-26(41-17)24(18-5-3-2-4-6-18)36-11-13-37(14-12-36)27(38)22-15-19(9-10-32-22)25-33-21-16-20(40-28(29,30)31)7-8-23(21)39-25/h2-10,15-16,24H,11-14H2,1H3
InChIKeyAGIHTDYOQKUOEH-UHFFFAOYSA-N
XLogP5.50
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 135302386) is [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cc1nnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)s1.
What is the InChIKey of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is AGIHTDYOQKUOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3S/c1-17-34-35-26(41-17)24(18-5-3-2-4-6-18)36-11-13-37(14-12-36)27(38)22-15-19(9-10-32-22)25-33-21-16-20(40-28(29,30)31)7-8-23(21)39-25/h2-10,15-16,24H,11-14H2,1H3.
What are the key properties of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 580.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 135302386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).