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

C28H33N5O3S — CID 59524848

IUPAC4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H33N5O3S/c34-27(35)22-9-7-21(8-10-22)26-32-31-25(37-26)20-5-3-19(4-6-20)23-15-29-28(30-16-23)33-13-11-24(12-14-33)36-17-18-1-2-18/h3-6,15-16,18,21-22,24H,1-2,7-14,17H2,(H,34,35)
InChIKeyGJTBPWINHQWEIN-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.42
Rot. Bonds8

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

4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59524848) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59524848
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H33N5O3S/c34-27(35)22-9-7-21(8-10-22)26-32-31-25(37-26)20-5-3-19(4-6-20)23-15-29-28(30-16-23)33-13-11-24(12-14-33)36-17-18-1-2-18/h3-6,15-16,18,21-22,24H,1-2,7-14,17H2,(H,34,35)
InChIKeyGJTBPWINHQWEIN-UHFFFAOYSA-N
XLogP5.42
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-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-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 59524848) is 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-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-(cyclopropylmethoxy)piperidin-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-(cyclopropylmethoxy)piperidin-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(OCC6CC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GJTBPWINHQWEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c34-27(35)22-9-7-21(8-10-22)26-32-31-25(37-26)20-5-3-19(4-6-20)23-15-29-28(30-16-23)33-13-11-24(12-14-33)36-17-18-1-2-18/h3-6,15-16,18,21-22,24H,1-2,7-14,17H2,(H,34,35).
What are the key properties of 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 519.67 g/mol, XLogP of 5.42, 8 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-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59524848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).