1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

C22H30N4OS — CID 7301636

IUPAC1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESC[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C22H30N4OS/c1-17-16-25(13-14-26(17)21(27)12-11-18-7-5-6-8-18)22-23-20(24-28-22)15-19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3/t17-/m1/s1
InChIKeyZDEJKZQTOCPETR-QGZVFWFLSA-N
MW398.58 g/mol
LogP4.14
Rot. Bonds6

About 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 7301636) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID7301636
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESC[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C22H30N4OS/c1-17-16-25(13-14-26(17)21(27)12-11-18-7-5-6-8-18)22-23-20(24-28-22)15-19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3/t17-/m1/s1
InChIKeyZDEJKZQTOCPETR-QGZVFWFLSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (CID 7301636) is 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is C[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CCC1CCCC1.
What is the InChIKey of 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is ZDEJKZQTOCPETR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-17-16-25(13-14-26(17)21(27)12-11-18-7-5-6-8-18)22-23-20(24-28-22)15-19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 398.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 7301636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).