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

C22H25N3O4S — CID 2999147

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4S/c26-21(17-3-1-7-25(17)22(27)20-4-2-12-30-20)24-10-8-23(9-11-24)14-16-5-6-18-19(13-16)29-15-28-18/h2,4-6,12-13,17H,1,3,7-11,14-15H2
InChIKeyDJENSPGRWNVBEI-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.43
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 2999147) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID2999147
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4S/c26-21(17-3-1-7-25(17)22(27)20-4-2-12-30-20)24-10-8-23(9-11-24)14-16-5-6-18-19(13-16)29-15-28-18/h2,4-6,12-13,17H,1,3,7-11,14-15H2
InChIKeyDJENSPGRWNVBEI-UHFFFAOYSA-N
XLogP2.43
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
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
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z)-3-thien-2-ylprop-2-enoyl]piperazine
CID 1954901
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](3-bromo-2-thienyl)methanone
CID 2811112
1-(1,3-Benzodioxol-5-ylmethyl)-4-{[1-(2-thienylmethyl)-4-piperidinyl]carbonyl}piperazine oxalate
CID 2903734
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiophenecarboxamide
CID 2971494
2-[Benzo[1,3]dioxol-5-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-N-benzyl-2-phenyl-acetamide
CID 3201946
2-[Benzo[1,3]dioxol-5-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-phenyl-acetamide
CID 3202918

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 2999147) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is O=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is DJENSPGRWNVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21(17-3-1-7-25(17)22(27)20-4-2-12-30-20)24-10-8-23(9-11-24)14-16-5-6-18-19(13-16)29-15-28-18/h2,4-6,12-13,17H,1,3,7-11,14-15H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 2.43, 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)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 2999147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).