(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C23H27N3O3S — CID 100721792

IUPAC(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C23H27N3O3S/c1-6-19(29-18-13-9-16(10-14-18)23(2,3)4)20(27)24-22-26-25-21(30-22)15-7-11-17(28-5)12-8-15/h7-14,19H,6H2,1-5H3,(H,24,26,27)/t19-/m0/s1
InChIKeyVGBXTOPDKXJREG-IBGZPJMESA-N
MW425.55 g/mol
LogP5.31
Rot. Bonds7

About (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100721792) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100721792
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C23H27N3O3S/c1-6-19(29-18-13-9-16(10-14-18)23(2,3)4)20(27)24-22-26-25-21(30-22)15-7-11-17(28-5)12-8-15/h7-14,19H,6H2,1-5H3,(H,24,26,27)/t19-/m0/s1
InChIKeyVGBXTOPDKXJREG-IBGZPJMESA-N
XLogP5.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162555
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100543248
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
(2S)-2-(dimethylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 97329088
(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100855
(2S)-2-(2-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100536622
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100721792) is (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is VGBXTOPDKXJREG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-6-19(29-18-13-9-16(10-14-18)23(2,3)4)20(27)24-22-26-25-21(30-22)15-7-11-17(28-5)12-8-15/h7-14,19H,6H2,1-5H3,(H,24,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 425.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100721792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).