2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

C17H17N5O4S — CID 97265300

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nnc([C@H]2CCCO2)s1
InChIInChI=1S/C17H17N5O4S/c23-13(20-17-22-21-16(27-17)12-6-3-7-26-12)8-11-15(25)18-10-5-2-1-4-9(10)14(24)19-11/h1-2,4-5,11-12H,3,6-8H2,(H,18,25)(H,19,24)(H,20,22,23)/t11-,12+/m0/s1
InChIKeyMLIIGWXVSZDFCB-NWDGAFQWSA-N
MW387.42 g/mol
LogP1.47
Rot. Bonds4

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 97265300) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID97265300
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nnc([C@H]2CCCO2)s1
InChIInChI=1S/C17H17N5O4S/c23-13(20-17-22-21-16(27-17)12-6-3-7-26-12)8-11-15(25)18-10-5-2-1-4-9(10)14(24)19-11/h1-2,4-5,11-12H,3,6-8H2,(H,18,25)(H,19,24)(H,20,22,23)/t11-,12+/m0/s1
InChIKeyMLIIGWXVSZDFCB-NWDGAFQWSA-N
XLogP1.47
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
2-(1,3-dioxoisoindol-2-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2959424
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 51043522
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 52905317
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 734593
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[2-(2H-tetrazol-5-yl)anilino]acetamide
CID 50964184
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 75531803
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 51044310
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 97265300) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nnc([C@H]2CCCO2)s1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MLIIGWXVSZDFCB-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-13(20-17-22-21-16(27-17)12-6-3-7-26-12)8-11-15(25)18-10-5-2-1-4-9(10)14(24)19-11/h1-2,4-5,11-12H,3,6-8H2,(H,18,25)(H,19,24)(H,20,22,23)/t11-,12+/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 387.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 97265300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).