(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C23H22N2O4S2 — CID 41174060

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C([C@H]1CCCN1C(=O)c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O4S2/c26-22(18-5-1-9-24(18)23(27)21-6-3-13-31-21)25(15-17-4-2-12-30-17)16-7-8-19-20(14-16)29-11-10-28-19/h2-4,6-8,12-14,18H,1,5,9-11,15H2/t18-/m1/s1
InChIKeyWJNUOXBKOLBKBV-GOSISDBHSA-N
MW454.57 g/mol
LogP4.42
Rot. Bonds5

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 41174060) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID41174060
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C([C@H]1CCCN1C(=O)c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O4S2/c26-22(18-5-1-9-24(18)23(27)21-6-3-13-31-21)25(15-17-4-2-12-30-17)16-7-8-19-20(14-16)29-11-10-28-19/h2-4,6-8,12-14,18H,1,5,9-11,15H2/t18-/m1/s1
InChIKeyWJNUOXBKOLBKBV-GOSISDBHSA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-3-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46568124
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 34075315
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 119688519
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 42941692
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
2-[methyl-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119172478
trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 98967129
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 51656563
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 41174060) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C([C@H]1CCCN1C(=O)c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WJNUOXBKOLBKBV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-22(18-5-1-9-24(18)23(27)21-6-3-13-31-21)25(15-17-4-2-12-30-17)16-7-8-19-20(14-16)29-11-10-28-19/h2-4,6-8,12-14,18H,1,5,9-11,15H2/t18-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41174060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).