(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide

C17H17N3O3S2 — CID 2679372

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCSCC[C@H](C(=O)Nc1nc(C)cs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O3S2/c1-10-9-25-17(18-10)19-14(21)13(7-8-24-2)20-15(22)11-5-3-4-6-12(11)16(20)23/h3-6,9,13H,7-8H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNRXHOIRCFMKTCU-CYBMUJFWSA-N
MW375.48 g/mol
LogP2.81
Rot. Bonds6

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 2679372) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID2679372
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCSCC[C@H](C(=O)Nc1nc(C)cs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O3S2/c1-10-9-25-17(18-10)19-14(21)13(7-8-24-2)20-15(22)11-5-3-4-6-12(11)16(20)23/h3-6,9,13H,7-8H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNRXHOIRCFMKTCU-CYBMUJFWSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46797593
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41155100
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55673313
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
(2R)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2095523
(2R)-2-amino-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 104906853
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 2679372) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide is CSCC[C@H](C(=O)Nc1nc(C)cs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is NRXHOIRCFMKTCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-10-9-25-17(18-10)19-14(21)13(7-8-24-2)20-15(22)11-5-3-4-6-12(11)16(20)23/h3-6,9,13H,7-8H2,1-2H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 375.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2679372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).