1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C24H30N6O4S — CID 3244559

IUPAC1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O4S/c31-21-2-1-7-30(21)24-26-25-23(35-24)29-8-5-18(6-9-29)22(32)28-12-10-27(11-13-28)15-17-3-4-19-20(14-17)34-16-33-19/h3-4,14,18H,1-2,5-13,15-16H2
InChIKeyOINAMDBFZVJHDI-UHFFFAOYSA-N
MW498.61 g/mol
LogP1.95
Rot. Bonds5

About 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 3244559) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID3244559
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O4S/c31-21-2-1-7-30(21)24-26-25-23(35-24)29-8-5-18(6-9-29)22(32)28-12-10-27(11-13-28)15-17-3-4-19-20(14-17)34-16-33-19/h3-4,14,18H,1-2,5-13,15-16H2
InChIKeyOINAMDBFZVJHDI-UHFFFAOYSA-N
XLogP1.95
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one with MolForge

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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-(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-[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 107
CID 118911134
US10336775, Example 108
CID 118911135
US10336775, Example 105
CID 118911140
US10336775, Example 106
CID 118911294
ASN90 Hydrochloride
CID 171389993
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344974
1-{5-[(2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]piperazin-1-YL}-2-oxoethyl)(methyl)amino]-1,3,4-thiadiazol-2-YL}pyrrolidin-2-one
CID 20958086

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 3244559) is 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is OINAMDBFZVJHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c31-21-2-1-7-30(21)24-26-25-23(35-24)29-8-5-18(6-9-29)22(32)28-12-10-27(11-13-28)15-17-3-4-19-20(14-17)34-16-33-19/h3-4,14,18H,1-2,5-13,15-16H2.
What are the key properties of 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 498.61 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 3244559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).