N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide

C12H11BrClN3OS — CID 3475484

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrClN3OS/c13-9-5-3-8(4-6-9)11-16-17-12(19-11)15-10(18)2-1-7-14/h3-6H,1-2,7H2,(H,15,17,18)
InChIKeyHANWUAHWCLONNX-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.93
Rot. Bonds5

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide (PubChem CID 3475484) has the molecular formula C12H11BrClN3OS and a molecular weight of 360.66 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide
PubChem CID3475484
Molecular FormulaC12H11BrClN3OS
Molecular Weight360.66 g/mol
Exact Mass358.95
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrClN3OS/c13-9-5-3-8(4-6-9)11-16-17-12(19-11)15-10(18)2-1-7-14/h3-6H,1-2,7H2,(H,15,17,18)
InChIKeyHANWUAHWCLONNX-UHFFFAOYSA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 887779
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 4170820
2-(4-bromophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 971012
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 803252
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716293
2-(4-bromophenyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1321747
2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 5017353
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 14494786
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 16813986
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 57394356
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57399566

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide (CID 3475484) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide is O=C(CCCCl)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide?
The InChIKey is HANWUAHWCLONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3OS/c13-9-5-3-8(4-6-9)11-16-17-12(19-11)15-10(18)2-1-7-14/h3-6H,1-2,7H2,(H,15,17,18).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide has a molecular weight of 360.66 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide is sourced from PubChem (CID 3475484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).