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

C19H23N5O3S — CID 118911135

IUPACN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)C3CC3)s2)CC1
InChIInChI=1S/C19H23N5O3S/c1-12(14-4-5-15-16(10-14)27-11-26-15)23-6-8-24(9-7-23)19-22-21-18(28-19)20-17(25)13-2-3-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,21,25)
InChIKeyZAPXDAJACNFIKF-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.50
Rot. Bonds5

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

N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 118911135) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID118911135
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)C3CC3)s2)CC1
InChIInChI=1S/C19H23N5O3S/c1-12(14-4-5-15-16(10-14)27-11-26-15)23-6-8-24(9-7-23)19-22-21-18(28-19)20-17(25)13-2-3-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,21,25)
InChIKeyZAPXDAJACNFIKF-UHFFFAOYSA-N
XLogP2.50
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.50
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 44
CID 118903009
US10336775, Example 141
CID 118911067
US10336775, Example 142
CID 118911079

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]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 118911135) is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is CC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)C3CC3)s2)CC1.
What is the InChIKey of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is ZAPXDAJACNFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12(14-4-5-15-16(10-14)27-11-26-15)23-6-8-24(9-7-23)19-22-21-18(28-19)20-17(25)13-2-3-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,21,25).
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]cyclopropanecarboxamide?
N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.50, 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 118911135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).