N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C22H27FN6S — CID 50829869

IUPACN-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESC=CCN1CCN(c2nn3c(NC4CCCC4)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C22H27FN6S/c1-2-10-27-11-13-28(14-12-27)22-26-29-20(24-18-8-3-4-9-18)19(25-21(29)30-22)16-6-5-7-17(23)15-16/h2,5-7,15,18,24H,1,3-4,8-14H2
InChIKeyKTMFBVURIRPVTE-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.26
Rot. Bonds6

About N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50829869) has the molecular formula C22H27FN6S and a molecular weight of 426.57 g/mol. Its IUPAC name is N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50829869
Molecular FormulaC22H27FN6S
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC NameN-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESC=CCN1CCN(c2nn3c(NC4CCCC4)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C22H27FN6S/c1-2-10-27-11-13-28(14-12-27)22-26-29-20(24-18-8-3-4-9-18)19(25-21(29)30-22)16-6-5-7-17(23)15-16/h2,5-7,15,18,24H,1,3-4,8-14H2
InChIKeyKTMFBVURIRPVTE-UHFFFAOYSA-N
XLogP4.26
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50829869) is N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is C=CCN1CCN(c2nn3c(NC4CCCC4)c(-c4cccc(F)c4)nc3s2)CC1.
What is the InChIKey of N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is KTMFBVURIRPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6S/c1-2-10-27-11-13-28(14-12-27)22-26-29-20(24-18-8-3-4-9-18)19(25-21(29)30-22)16-6-5-7-17(23)15-16/h2,5-7,15,18,24H,1,3-4,8-14H2.
What are the key properties of N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 426.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50829869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).