2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C24H28N2O4S — CID 36673962

IUPAC2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-5-8-19(9-6-17)25-23(27)15-31-16-24(28)26-11-2-4-20(26)18-7-10-21-22(14-18)30-13-3-12-29-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyMXQMIMZSFICGCF-HXUWFJFHSA-N
MW440.57 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 36673962) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID36673962
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-5-8-19(9-6-17)25-23(27)15-31-16-24(28)26-11-2-4-20(26)18-7-10-21-22(14-18)30-13-3-12-29-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyMXQMIMZSFICGCF-HXUWFJFHSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 32906737
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 78797350
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39806555
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 42917997
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 36673962) is 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is MXQMIMZSFICGCF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17-5-8-19(9-6-17)25-23(27)15-31-16-24(28)26-11-2-4-20(26)18-7-10-21-22(14-18)30-13-3-12-29-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 36673962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).