3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide

C22H26N4O3S — CID 46700238

IUPAC3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-15-4-7-17(8-5-15)24-20(27)13-30-14-21(28)25-18-12-16(22(23)29)6-9-19(18)26-10-2-3-11-26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H2,23,29)(H,24,27)(H,25,28)
InChIKeyFPQCTGPRCSKYBG-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.00
Rot. Bonds8

About 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46700238) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID46700238
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-15-4-7-17(8-5-15)24-20(27)13-30-14-21(28)25-18-12-16(22(23)29)6-9-19(18)26-10-2-3-11-26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H2,23,29)(H,24,27)(H,25,28)
InChIKeyFPQCTGPRCSKYBG-UHFFFAOYSA-N
XLogP3.00
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55528932
2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24981722
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55553417
3-[[2-(3-methylphenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 75413856
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269421
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269411
3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614147

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 46700238) is 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide is Cc1ccc(NC(=O)CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cc1.
What is the InChIKey of 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FPQCTGPRCSKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-4-7-17(8-5-15)24-20(27)13-30-14-21(28)25-18-12-16(22(23)29)6-9-19(18)26-10-2-3-11-26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H2,23,29)(H,24,27)(H,25,28).
What are the key properties of 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46700238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).