(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone

C17H24N2OS — CID 110853087

IUPAC(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
SMILESO=C(C1CCCSC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2OS/c20-17(16-7-4-12-21-14-16)19-10-8-18(9-11-19)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyAKFTWZDABVMLFT-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.47
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone

(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone (PubChem CID 110853087) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
PubChem CID110853087
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
SMILESO=C(C1CCCSC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2OS/c20-17(16-7-4-12-21-14-16)19-10-8-18(9-11-19)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyAKFTWZDABVMLFT-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
5-(4-benzylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695468

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone (CID 110853087) is (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone is O=C(C1CCCSC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone?
The InChIKey is AKFTWZDABVMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(16-7-4-12-21-14-16)19-10-8-18(9-11-19)13-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone?
(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(thian-3-yl)methanone is sourced from PubChem (CID 110853087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).