(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide

C18H20N4O3S2 — CID 8927056

IUPAC(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide
SMILESCCSc1nnc(NC(=O)[C@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H20N4O3S2/c1-4-10(3)13(14(23)19-17-20-21-18(27-17)26-5-2)22-15(24)11-8-6-7-9-12(11)16(22)25/h6-10,13H,4-5H2,1-3H3,(H,19,20,23)/t10-,13-/m0/s1
InChIKeyODSQBWLWDPNDSY-GWCFXTLKSA-N
MW404.52 g/mol
LogP3.30
Rot. Bonds7

About (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide

(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide (PubChem CID 8927056) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide
PubChem CID8927056
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide
SMILESCCSc1nnc(NC(=O)[C@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H20N4O3S2/c1-4-10(3)13(14(23)19-17-20-21-18(27-17)26-5-2)22-15(24)11-8-6-7-9-12(11)16(22)25/h6-10,13H,4-5H2,1-3H3,(H,19,20,23)/t10-,13-/m0/s1
InChIKeyODSQBWLWDPNDSY-GWCFXTLKSA-N
XLogP3.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 19228295
benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100504993
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide (CID 8927056) is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide is CCSc1nnc(NC(=O)[C@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide?
The InChIKey is ODSQBWLWDPNDSY-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-4-10(3)13(14(23)19-17-20-21-18(27-17)26-5-2)22-15(24)11-8-6-7-9-12(11)16(22)25/h6-10,13H,4-5H2,1-3H3,(H,19,20,23)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide?
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide has a molecular weight of 404.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide is sourced from PubChem (CID 8927056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).