(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

C22H29N3O2S — CID 9127313

IUPAC(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O2S/c1-17(22(26)23-8-6-20-3-2-14-28-20)25-11-9-24(10-12-25)16-18-4-5-21-19(15-18)7-13-27-21/h2-5,14-15,17H,6-13,16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyUQBIUEPLXGXCEO-KRWDZBQOSA-N
MW399.56 g/mol
LogP2.55
Rot. Bonds7

About (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 9127313) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID9127313
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O2S/c1-17(22(26)23-8-6-20-3-2-14-28-20)25-11-9-24(10-12-25)16-18-4-5-21-19(15-18)7-13-27-21/h2-5,14-15,17H,6-13,16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyUQBIUEPLXGXCEO-KRWDZBQOSA-N
XLogP2.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 9033638
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
2-(4-ethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858737
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 17489894
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 53352132
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126979
(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126989
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 30955583
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78835231
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]thiophene-2-carboxamide
CID 110792361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 9127313) is (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is C[C@@H](C(=O)NCCc1cccs1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is UQBIUEPLXGXCEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17(22(26)23-8-6-20-3-2-14-28-20)25-11-9-24(10-12-25)16-18-4-5-21-19(15-18)7-13-27-21/h2-5,14-15,17H,6-13,16H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 399.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 9127313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).