(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H23N5O3S2 — CID 40968813

IUPAC(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)s1
InChIInChI=1S/C22H23N5O3S2/c1-3-30-18-11-7-5-9-16(18)24-21-25-26-22(32-21)31-13-20(29)27-14(2)12-19(28)23-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m1/s1
InChIKeyWNZUVJWVKKHFKS-CQSZACIVSA-N
MW469.59 g/mol
LogP4.54
Rot. Bonds7

About (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40968813) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID40968813
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)s1
InChIInChI=1S/C22H23N5O3S2/c1-3-30-18-11-7-5-9-16(18)24-21-25-26-22(32-21)31-13-20(29)27-14(2)12-19(28)23-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m1/s1
InChIKeyWNZUVJWVKKHFKS-CQSZACIVSA-N
XLogP4.54
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one 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

(4S)-5-[2-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40862269
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3690103
ethyl N-[5-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640057
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41104201
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592987
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40968813) is (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)s1.
What is the InChIKey of (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WNZUVJWVKKHFKS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-3-30-18-11-7-5-9-16(18)24-21-25-26-22(32-21)31-13-20(29)27-14(2)12-19(28)23-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m1/s1.
What are the key properties of (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 469.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40968813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).