N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine

C27H32N6S — CID 50829790

IUPACN-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCc1ccc(CN2CCN(c3nn4c(NC5CCCC5)c(-c5ccccc5)nc4s3)CC2)cc1
InChIInChI=1S/C27H32N6S/c1-20-11-13-21(14-12-20)19-31-15-17-32(18-16-31)27-30-33-25(28-23-9-5-6-10-23)24(29-26(33)34-27)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,28H,5-6,9-10,15-19H2,1H3
InChIKeyQUUBZJPUCWIYRD-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.44
Rot. Bonds6

About N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50829790) has the molecular formula C27H32N6S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50829790
Molecular FormulaC27H32N6S
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC NameN-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCc1ccc(CN2CCN(c3nn4c(NC5CCCC5)c(-c5ccccc5)nc4s3)CC2)cc1
InChIInChI=1S/C27H32N6S/c1-20-11-13-21(14-12-20)19-31-15-17-32(18-16-31)27-30-33-25(28-23-9-5-6-10-23)24(29-26(33)34-27)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,28H,5-6,9-10,15-19H2,1H3
InChIKeyQUUBZJPUCWIYRD-UHFFFAOYSA-N
XLogP5.44
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50829790) is N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine is Cc1ccc(CN2CCN(c3nn4c(NC5CCCC5)c(-c5ccccc5)nc4s3)CC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is QUUBZJPUCWIYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6S/c1-20-11-13-21(14-12-20)19-31-15-17-32(18-16-31)27-30-33-25(28-23-9-5-6-10-23)24(29-26(33)34-27)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,28H,5-6,9-10,15-19H2,1H3.
What are the key properties of N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 472.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50829790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).