2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid

C21H26N4O4S — CID 46852111

IUPAC2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(N4CCOCC4)s3)cc2)CC1
InChIInChI=1S/C21H26N4O4S/c26-18(27)13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)19(28)22-20-23-24-21(30-20)25-9-11-29-12-10-25/h5-8,14-15H,1-4,9-13H2,(H,26,27)(H,22,23,28)
InChIKeyZNZAQUFTDGTURA-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46852111) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46852111
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(N4CCOCC4)s3)cc2)CC1
InChIInChI=1S/C21H26N4O4S/c26-18(27)13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)19(28)22-20-23-24-21(30-20)25-9-11-29-12-10-25/h5-8,14-15H,1-4,9-13H2,(H,26,27)(H,22,23,28)
InChIKeyZNZAQUFTDGTURA-UHFFFAOYSA-N
XLogP3.38
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46852111) is 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(N4CCOCC4)s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is ZNZAQUFTDGTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-18(27)13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)19(28)22-20-23-24-21(30-20)25-9-11-29-12-10-25/h5-8,14-15H,1-4,9-13H2,(H,26,27)(H,22,23,28).
What are the key properties of 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 430.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46852111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).