(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

C22H23N5O2S2 — CID 40862269

IUPAC(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
SMILESCCc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)s1
InChIInChI=1S/C22H23N5O2S2/c1-3-15-8-4-5-9-16(15)24-21-25-26-22(31-21)30-13-20(29)27-14(2)12-19(28)23-17-10-6-7-11-18(17)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m0/s1
InChIKeyBOJCVXUBYOWOMG-AWEZNQCLSA-N
MW453.59 g/mol
LogP4.70
Rot. Bonds6

About (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

(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 (PubChem CID 40862269) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40862269
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name(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
SMILESCCc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)s1
InChIInChI=1S/C22H23N5O2S2/c1-3-15-8-4-5-9-16(15)24-21-25-26-22(31-21)30-13-20(29)27-14(2)12-19(28)23-17-10-6-7-11-18(17)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m0/s1
InChIKeyBOJCVXUBYOWOMG-AWEZNQCLSA-N
XLogP4.70
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3690103
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
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4530514
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089366
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4S)-5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8724313
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)s1.
What is the InChIKey of (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?
The InChIKey is BOJCVXUBYOWOMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-3-15-8-4-5-9-16(15)24-21-25-26-22(31-21)30-13-20(29)27-14(2)12-19(28)23-17-10-6-7-11-18(17)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40862269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).