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

C15H17BrN4O2S — CID 1416510

IUPACN-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)Nc2cccc(Br)c2)s1
InChIInChI=1S/C15H17BrN4O2S/c1-9(2)14-19-20-15(23-14)18-13(22)7-6-12(21)17-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyATKYVLQIJYBGGP-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.78
Rot. Bonds6

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

N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1416510) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1416510
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC NameN-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)Nc2cccc(Br)c2)s1
InChIInChI=1S/C15H17BrN4O2S/c1-9(2)14-19-20-15(23-14)18-13(22)7-6-12(21)17-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyATKYVLQIJYBGGP-UHFFFAOYSA-N
XLogP3.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-acetamido-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
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2-(2,4-dibromophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19171299
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 5039246
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
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4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
2-(2,6-dichlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 18093734
N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 154745932
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
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N-(3-bromophenyl)heptanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1416510) is N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CC(C)c1nnc(NC(=O)CCC(=O)Nc2cccc(Br)c2)s1.
What is the InChIKey of N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is ATKYVLQIJYBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-9(2)14-19-20-15(23-14)18-13(22)7-6-12(21)17-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 397.30 g/mol, XLogP of 3.78, 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-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).