2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole

C22H29N5OS — CID 108772807

IUPAC2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1ccc2oc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nc2c1
InChIInChI=1S/C22H29N5OS/c1-15(2)17-8-9-19-18(14-17)23-21(28-19)26-10-12-27(13-11-26)22-25-24-20(29-22)16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3
InChIKeySZNFXWUXAYWKOP-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.18
Rot. Bonds4

About 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole

2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole (PubChem CID 108772807) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole
PubChem CID108772807
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1ccc2oc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nc2c1
InChIInChI=1S/C22H29N5OS/c1-15(2)17-8-9-19-18(14-17)23-21(28-19)26-10-12-27(13-11-26)22-25-24-20(29-22)16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3
InChIKeySZNFXWUXAYWKOP-UHFFFAOYSA-N
XLogP5.18
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole (CID 108772807) is 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole is CC(C)c1ccc2oc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nc2c1.
What is the InChIKey of 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole?
The InChIKey is SZNFXWUXAYWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-15(2)17-8-9-19-18(14-17)23-21(28-19)26-10-12-27(13-11-26)22-25-24-20(29-22)16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3.
What are the key properties of 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole?
2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole has a molecular weight of 411.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 108772807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).