4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

C28H31N5O2S — CID 22492907

IUPAC4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCC1CCC(N2CCN(c3ccc(-c4nn5cc(-c6ccc(C(=O)O)cc6)nc5s4)cc3)CC2)CC1
InChIInChI=1S/C28H31N5O2S/c1-19-2-10-23(11-3-19)31-14-16-32(17-15-31)24-12-8-21(9-13-24)26-30-33-18-25(29-28(33)36-26)20-4-6-22(7-5-20)27(34)35/h4-9,12-13,18-19,23H,2-3,10-11,14-17H2,1H3,(H,34,35)
InChIKeyBIRCOZGYWZOLGW-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.52
Rot. Bonds5

About 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 22492907) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
PubChem CID22492907
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCC1CCC(N2CCN(c3ccc(-c4nn5cc(-c6ccc(C(=O)O)cc6)nc5s4)cc3)CC2)CC1
InChIInChI=1S/C28H31N5O2S/c1-19-2-10-23(11-3-19)31-14-16-32(17-15-31)24-12-8-21(9-13-24)26-30-33-18-25(29-28(33)36-26)20-4-6-22(7-5-20)27(34)35/h4-9,12-13,18-19,23H,2-3,10-11,14-17H2,1H3,(H,34,35)
InChIKeyBIRCOZGYWZOLGW-UHFFFAOYSA-N
XLogP5.52
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The IUPAC name of 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 22492907) is 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is CC1CCC(N2CCN(c3ccc(-c4nn5cc(-c6ccc(C(=O)O)cc6)nc5s4)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The InChIKey is BIRCOZGYWZOLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-19-2-10-23(11-3-19)31-14-16-32(17-15-31)24-12-8-21(9-13-24)26-30-33-18-25(29-28(33)36-26)20-4-6-22(7-5-20)27(34)35/h4-9,12-13,18-19,23H,2-3,10-11,14-17H2,1H3,(H,34,35).
What are the key properties of 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 501.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 22492907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).