2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C28H29N5O5S — CID 23911195

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccsc1C(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H29N5O5S/c1-18-10-14-39-27(18)26(28(35)29-16-20-5-4-11-36-20)33(19-8-9-23-24(15-19)38-13-12-37-23)25(34)17-32-22-7-3-2-6-21(22)30-31-32/h2-3,6-10,14-15,20,26H,4-5,11-13,16-17H2,1H3,(H,29,35)
InChIKeyJRIWNSCWURCVGX-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.64
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 23911195) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID23911195
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccsc1C(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H29N5O5S/c1-18-10-14-39-27(18)26(28(35)29-16-20-5-4-11-36-20)33(19-8-9-23-24(15-19)38-13-12-37-23)25(34)17-32-22-7-3-2-6-21(22)30-31-32/h2-3,6-10,14-15,20,26H,4-5,11-13,16-17H2,1H3,(H,29,35)
InChIKeyJRIWNSCWURCVGX-UHFFFAOYSA-N
XLogP3.64
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312464
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191531
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191743
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1441993
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312631
(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098265
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098339
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 25313986
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098879
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25313131
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 23911195) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccsc1C(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JRIWNSCWURCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-18-10-14-39-27(18)26(28(35)29-16-20-5-4-11-36-20)33(19-8-9-23-24(15-19)38-13-12-37-23)25(34)17-32-22-7-3-2-6-21(22)30-31-32/h2-3,6-10,14-15,20,26H,4-5,11-13,16-17H2,1H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 547.64 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 23911195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).