[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

C23H27N3O4S — CID 1078676

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C23H27N3O4S/c27-22(18-5-7-25(8-6-18)23(28)21-2-1-13-31-21)26-11-9-24(10-12-26)15-17-3-4-19-20(14-17)30-16-29-19/h1-4,13-14,18H,5-12,15-16H2
InChIKeyBMHMMVJMXVBOOI-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.67
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 1078676) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID1078676
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C23H27N3O4S/c27-22(18-5-7-25(8-6-18)23(28)21-2-1-13-31-21)26-11-9-24(10-12-26)15-17-3-4-19-20(14-17)30-16-29-19/h1-4,13-14,18H,5-12,15-16H2
InChIKeyBMHMMVJMXVBOOI-UHFFFAOYSA-N
XLogP2.67
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 666794
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
Thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131710
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1273302
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (CID 1078676) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is BMHMMVJMXVBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22(18-5-7-25(8-6-18)23(28)21-2-1-13-31-21)26-11-9-24(10-12-26)15-17-3-4-19-20(14-17)30-16-29-19/h1-4,13-14,18H,5-12,15-16H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 441.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 1078676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).