N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

C18H14BrClN4O2S — CID 17193064

IUPACN-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O2S/c19-12-7-5-11(6-8-12)16(25)22-18-24-23-15(27-18)9-10-21-17(26)13-3-1-2-4-14(13)20/h1-8H,9-10H2,(H,21,26)(H,22,24,25)
InChIKeyACNRRHGGDJVDMV-UHFFFAOYSA-N
MW465.76 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (PubChem CID 17193064) has the molecular formula C18H14BrClN4O2S and a molecular weight of 465.76 g/mol. Its IUPAC name is N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
PubChem CID17193064
Molecular FormulaC18H14BrClN4O2S
Molecular Weight465.76 g/mol
Exact Mass463.97
IUPAC NameN-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O2S/c19-12-7-5-11(6-8-12)16(25)22-18-24-23-15(27-18)9-10-21-17(26)13-3-1-2-4-14(13)20/h1-8H,9-10H2,(H,21,26)(H,22,24,25)
InChIKeyACNRRHGGDJVDMV-UHFFFAOYSA-N
XLogP4.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193200
2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193659
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 17193084
N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193875
N-[2-[5-(butanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193600
2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193080
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 17193357
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 17193580
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17225302

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (CID 17193064) is N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is O=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?
The InChIKey is ACNRRHGGDJVDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O2S/c19-12-7-5-11(6-8-12)16(25)22-18-24-23-15(27-18)9-10-21-17(26)13-3-1-2-4-14(13)20/h1-8H,9-10H2,(H,21,26)(H,22,24,25).
What are the key properties of N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?
N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide has a molecular weight of 465.76 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 17193064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).