2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C19H23N5O4S — CID 31029948

IUPAC2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(C2CC2)n1CC(N)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N5O4S/c1-11(13-4-5-14-15(8-13)28-7-6-27-14)21-17(26)10-29-19-23-22-18(12-2-3-12)24(19)9-16(20)25/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H2,20,25)(H,21,26)/t11-/m0/s1
InChIKeyLDPOCWXOVQMHMD-NSHDSACASA-N
MW417.49 g/mol
LogP1.38
Rot. Bonds8

About 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 31029948) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID31029948
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(C2CC2)n1CC(N)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N5O4S/c1-11(13-4-5-14-15(8-13)28-7-6-27-14)21-17(26)10-29-19-23-22-18(12-2-3-12)24(19)9-16(20)25/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H2,20,25)(H,21,26)/t11-/m0/s1
InChIKeyLDPOCWXOVQMHMD-NSHDSACASA-N
XLogP1.38
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide with MolForge

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Related Compounds

2-[3-cyclopropyl-5-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029843
2-[3-cyclopropyl-5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029817
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936021
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9457425
2-[3-cyclopropyl-5-[2-oxo-2-(2-phenylpropylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936026
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9457629
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 8723825
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 31029948) is 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is C[C@H](NC(=O)CSc1nnc(C2CC2)n1CC(N)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is LDPOCWXOVQMHMD-NSHDSACASA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-11(13-4-5-14-15(8-13)28-7-6-27-14)21-17(26)10-29-19-23-22-18(12-2-3-12)24(19)9-16(20)25/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H2,20,25)(H,21,26)/t11-/m0/s1.
What are the key properties of 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 417.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31029948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).