4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid

C30H37N5O3S — CID 59524843

IUPAC4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H37N5O3S/c36-29(37)23-12-10-22(11-13-23)28-34-33-27(39-28)21-8-6-20(7-9-21)24-18-31-30(32-19-24)35-16-14-26(15-17-35)38-25-4-2-1-3-5-25/h6-9,18-19,22-23,25-26H,1-5,10-17H2,(H,36,37)
InChIKeyQDUFTLSOWMXKTN-UHFFFAOYSA-N
MW547.73 g/mol
LogP6.34
Rot. Bonds7

About 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59524843) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59524843
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H37N5O3S/c36-29(37)23-12-10-22(11-13-23)28-34-33-27(39-28)21-8-6-20(7-9-21)24-18-31-30(32-19-24)35-16-14-26(15-17-35)38-25-4-2-1-3-5-25/h6-9,18-19,22-23,25-26H,1-5,10-17H2,(H,36,37)
InChIKeyQDUFTLSOWMXKTN-UHFFFAOYSA-N
XLogP6.34
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 59524843) is 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QDUFTLSOWMXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c36-29(37)23-12-10-22(11-13-23)28-34-33-27(39-28)21-8-6-20(7-9-21)24-18-31-30(32-19-24)35-16-14-26(15-17-35)38-25-4-2-1-3-5-25/h6-9,18-19,22-23,25-26H,1-5,10-17H2,(H,36,37).
What are the key properties of 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 547.73 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59524843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).