N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C17H21N5O3S — CID 118903009

IUPACN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H21N5O3S/c1-11(13-3-4-14-15(9-13)25-10-24-14)21-5-7-22(8-6-21)17-20-19-16(26-17)18-12(2)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19,23)
InChIKeyPLUUAFJXXNCXSD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.11
Rot. Bonds4

About N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118903009) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118903009
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H21N5O3S/c1-11(13-3-4-14-15(9-13)25-10-24-14)21-5-7-22(8-6-21)17-20-19-16(26-17)18-12(2)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19,23)
InChIKeyPLUUAFJXXNCXSD-UHFFFAOYSA-N
XLogP2.11
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-N-(5-(4-(1-(Benzo[d][1,3]dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide
CID 118903008
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501883
1-[5-(4-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 3244559
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190939
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 7191064
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
US10336775, Example 117
CID 118911143
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 7191125
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191252
US10336775, Example 141
CID 118911067
US10336775, Example 142
CID 118911079
US10336775, Example 41
CID 118911117

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118903009) is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PLUUAFJXXNCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11(13-3-4-14-15(9-13)25-10-24-14)21-5-7-22(8-6-21)17-20-19-16(26-17)18-12(2)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19,23).
What are the key properties of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 375.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118903009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).