[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone

C20H25N3O4S — CID 42745633

IUPAC[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CSCN1C(=O)C1CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H25N3O4S/c24-19(15-2-3-15)23-12-28-11-16(23)20(25)22-7-5-21(6-8-22)10-14-1-4-17-18(9-14)27-13-26-17/h1,4,9,15-16H,2-3,5-8,10-13H2
InChIKeyLFRGGDCMRRFTDJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.37
Rot. Bonds4

About [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone

[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone (PubChem CID 42745633) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
PubChem CID42745633
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CSCN1C(=O)C1CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H25N3O4S/c24-19(15-2-3-15)23-12-28-11-16(23)20(25)22-7-5-21(6-8-22)10-14-1-4-17-18(9-14)27-13-26-17/h1,4,9,15-16H,2-3,5-8,10-13H2
InChIKeyLFRGGDCMRRFTDJ-UHFFFAOYSA-N
XLogP1.37
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
CID 42745438
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110757203
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891558
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891557
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
cyclopropyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42745619

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone (CID 42745633) is [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone is O=C(C1CSCN1C(=O)C1CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone?
The InChIKey is LFRGGDCMRRFTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c24-19(15-2-3-15)23-12-28-11-16(23)20(25)22-7-5-21(6-8-22)10-14-1-4-17-18(9-14)27-13-26-17/h1,4,9,15-16H,2-3,5-8,10-13H2.
What are the key properties of [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone?
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone has a molecular weight of 403.50 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 42745633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).