N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide

C20H20BrN3OS2 — CID 4606518

IUPACN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C20H20BrN3OS2/c1-20(2,3)15-8-6-14(7-9-15)17(25)22-18-23-24-19(27-18)26-12-13-4-10-16(21)11-5-13/h4-11H,12H2,1-3H3,(H,22,23,25)
InChIKeyBRJKYVZXKCOQQU-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.14
Rot. Bonds5

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide (PubChem CID 4606518) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
PubChem CID4606518
Molecular FormulaC20H20BrN3OS2
Molecular Weight462.44 g/mol
Exact Mass461.02
IUPAC NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C20H20BrN3OS2/c1-20(2,3)15-8-6-14(7-9-15)17(25)22-18-23-24-19(27-18)26-12-13-4-10-16(21)11-5-13/h4-11H,12H2,1-3H3,(H,22,23,25)
InChIKeyBRJKYVZXKCOQQU-UHFFFAOYSA-N
XLogP6.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2469636
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 177374796
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4611534
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
3,4-dimethyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3319569

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide (CID 4606518) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
The InChIKey is BRJKYVZXKCOQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS2/c1-20(2,3)15-8-6-14(7-9-15)17(25)22-18-23-24-19(27-18)26-12-13-4-10-16(21)11-5-13/h4-11H,12H2,1-3H3,(H,22,23,25).
What are the key properties of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide?
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide has a molecular weight of 462.44 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 4606518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).