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

C17H19F2N5O3S — CID 118911143

IUPACN-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OC(F)(F)O4)CC2)s1
InChIInChI=1S/C17H19F2N5O3S/c1-10(12-3-4-13-14(9-12)27-17(18,19)26-13)23-5-7-24(8-6-23)16-22-21-15(28-16)20-11(2)25/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,25)
InChIKeyFKKBHOIOJRIOSO-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.70
Rot. Bonds4

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

N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118911143) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118911143
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC NameN-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OC(F)(F)O4)CC2)s1
InChIInChI=1S/C17H19F2N5O3S/c1-10(12-3-4-13-14(9-12)27-17(18,19)26-13)23-5-7-24(8-6-23)16-22-21-15(28-16)20-11(2)25/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,25)
InChIKeyFKKBHOIOJRIOSO-UHFFFAOYSA-N
XLogP2.70
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
US10336775, Example 44
CID 118903009
US10336775, Example 141
CID 118911067
US10336775, Example 142
CID 118911079
US10336775, Example 41
CID 118911117
US10336775, Example 107
CID 118911134
US10336775, Example 108
CID 118911135
US10336775, Example 105
CID 118911140
US10336775, Example 112
CID 118911142
N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide
CID 118911273

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118911143) is N-[5-[4-[1-(2,2-difluoro-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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-(2,2-difluoro-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)OC(F)(F)O4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is FKKBHOIOJRIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c1-10(12-3-4-13-14(9-12)27-17(18,19)26-13)23-5-7-24(8-6-23)16-22-21-15(28-16)20-11(2)25/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,25).
What are the key properties of N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 411.43 g/mol, XLogP of 2.70, 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118911143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).