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

C29H35N5O3S — CID 59524920

IUPAC4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O3S/c35-28(36)22-11-9-21(10-12-22)27-33-32-26(38-27)20-7-5-19(6-8-20)23-17-30-29(31-18-23)34-15-13-25(14-16-34)37-24-3-1-2-4-24/h5-8,17-18,21-22,24-25H,1-4,9-16H2,(H,35,36)
InChIKeyGRPRLZXBQKLSLM-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.95
Rot. Bonds7

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

4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59524920) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59524920
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O3S/c35-28(36)22-11-9-21(10-12-22)27-33-32-26(38-27)20-7-5-19(6-8-20)23-17-30-29(31-18-23)34-15-13-25(14-16-34)37-24-3-1-2-4-24/h5-8,17-18,21-22,24-25H,1-4,9-16H2,(H,35,36)
InChIKeyGRPRLZXBQKLSLM-UHFFFAOYSA-N
XLogP5.95
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.95
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-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 59524920) is 4-[5-[4-[2-(4-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-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-cyclopentyloxypiperidin-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(OC6CCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of 4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GRPRLZXBQKLSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c35-28(36)22-11-9-21(10-12-22)27-33-32-26(38-27)20-7-5-19(6-8-20)23-17-30-29(31-18-23)34-15-13-25(14-16-34)37-24-3-1-2-4-24/h5-8,17-18,21-22,24-25H,1-4,9-16H2,(H,35,36).
What are the key properties of 4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 533.70 g/mol, XLogP of 5.95, 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-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59524920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).