[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol

C30H40N6O2S — CID 59524897

IUPAC[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H40N6O2S/c1-30(21-37)13-17-36(18-14-30)29-34-33-27(39-29)23-9-7-22(8-10-23)24-19-31-28(32-20-24)35-15-11-26(12-16-35)38-25-5-3-2-4-6-25/h7-10,19-20,25-26,37H,2-6,11-18,21H2,1H3
InChIKeyVLKBMYFDPYMRFC-UHFFFAOYSA-N
MW548.76 g/mol
LogP5.58
Rot. Bonds7

About [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol

[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol (PubChem CID 59524897) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol
PubChem CID59524897
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H40N6O2S/c1-30(21-37)13-17-36(18-14-30)29-34-33-27(39-29)23-9-7-22(8-10-23)24-19-31-28(32-20-24)35-15-11-26(12-16-35)38-25-5-3-2-4-6-25/h7-10,19-20,25-26,37H,2-6,11-18,21H2,1H3
InChIKeyVLKBMYFDPYMRFC-UHFFFAOYSA-N
XLogP5.58
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol (CID 59524897) is [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is VLKBMYFDPYMRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-30(21-37)13-17-36(18-14-30)29-34-33-27(39-29)23-9-7-22(8-10-23)24-19-31-28(32-20-24)35-15-11-26(12-16-35)38-25-5-3-2-4-6-25/h7-10,19-20,25-26,37H,2-6,11-18,21H2,1H3.
What are the key properties of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol?
[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 548.76 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 59524897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).