[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

C30H38N4O2S — CID 59524915

IUPAC[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H38N4O2S/c35-19-21-4-6-24(7-5-21)29-32-33-30(37-29)25-10-8-23(9-11-25)26-12-13-28(31-18-26)34-16-14-27(15-17-34)36-20-22-2-1-3-22/h8-13,18,21-22,24,27,35H,1-7,14-17,19-20H2
InChIKeyKBDJRSAFNCJGHU-UHFFFAOYSA-N
MW518.73 g/mol
LogP6.32
Rot. Bonds8

About [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59524915) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59524915
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H38N4O2S/c35-19-21-4-6-24(7-5-21)29-32-33-30(37-29)25-10-8-23(9-11-25)26-12-13-28(31-18-26)34-16-14-27(15-17-34)36-20-22-2-1-3-22/h8-13,18,21-22,24,27,35H,1-7,14-17,19-20H2
InChIKeyKBDJRSAFNCJGHU-UHFFFAOYSA-N
XLogP6.32
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59524915) is [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is OCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is KBDJRSAFNCJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c35-19-21-4-6-24(7-5-21)29-32-33-30(37-29)25-10-8-23(9-11-25)26-12-13-28(31-18-26)34-16-14-27(15-17-34)36-20-22-2-1-3-22/h8-13,18,21-22,24,27,35H,1-7,14-17,19-20H2.
What are the key properties of [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 518.73 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59524915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).