N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide

C18H21BrN4O2S — CID 1398596

IUPACN-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O2S/c19-13-7-4-8-14(11-13)20-15(24)9-10-16(25)21-18-23-22-17(26-18)12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,20,24)(H,21,23,25)
InChIKeySBPSEGPFZKOLNU-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.71
Rot. Bonds6

About N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide

N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1398596) has the molecular formula C18H21BrN4O2S and a molecular weight of 437.36 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1398596
Molecular FormulaC18H21BrN4O2S
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC NameN-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O2S/c19-13-7-4-8-14(11-13)20-15(24)9-10-16(25)21-18-23-22-17(26-18)12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,20,24)(H,21,23,25)
InChIKeySBPSEGPFZKOLNU-UHFFFAOYSA-N
XLogP4.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400083
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1416510
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
2-(3-bromophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8503013
1-(3-chlorophenyl)-3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)urea
CID 734405
N-(3-bromophenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1402591
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
CID 1409643
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807587
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4-ylacetamide
CID 135234210
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-methylphenyl)methyl]butanediamide
CID 1400151
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1180198

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1398596) is N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide is O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is SBPSEGPFZKOLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2S/c19-13-7-4-8-14(11-13)20-15(24)9-10-16(25)21-18-23-22-17(26-18)12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,20,24)(H,21,23,25).
What are the key properties of N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide?
N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 437.36 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1398596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).