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

C17H19N5O4S2 — CID 55640057

IUPACethyl 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
SMILESCCOC(=O)Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1
InChIInChI=1S/C17H19N5O4S2/c1-3-26-16(25)19-15-20-21-17(28-15)27-9-14(24)22-10(2)8-13(23)18-11-6-4-5-7-12(11)22/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,20,25)
InChIKeyYXLUBNIKTQUILR-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.96
Rot. Bonds5

About 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

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 (PubChem CID 55640057) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID55640057
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Nameethyl 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
SMILESCCOC(=O)Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1
InChIInChI=1S/C17H19N5O4S2/c1-3-26-16(25)19-15-20-21-17(28-15)27-9-14(24)22-10(2)8-13(23)18-11-6-4-5-7-12(11)22/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,20,25)
InChIKeyYXLUBNIKTQUILR-UHFFFAOYSA-N
XLogP2.96
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Nc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1.
What is the InChIKey of 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?
The InChIKey is YXLUBNIKTQUILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-3-26-16(25)19-15-20-21-17(28-15)27-9-14(24)22-10(2)8-13(23)18-11-6-4-5-7-12(11)22/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,20,25).
What are the key properties of 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?
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 has a molecular weight of 421.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55640057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).