N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide

C16H19Cl2N5O2S — CID 86987400

IUPACN-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
SMILESCCCCc1nnc(NC(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H19Cl2N5O2S/c1-2-3-4-13-22-23-16(26-13)21-15(25)20-8-7-19-14(24)10-5-6-11(17)12(18)9-10/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H2,20,21,23,25)
InChIKeyVNUKZGKTAKMRCI-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.74
Rot. Bonds8

About N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide

N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide (PubChem CID 86987400) has the molecular formula C16H19Cl2N5O2S and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
PubChem CID86987400
Molecular FormulaC16H19Cl2N5O2S
Molecular Weight416.33 g/mol
Exact Mass415.06
IUPAC NameN-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
SMILESCCCCc1nnc(NC(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H19Cl2N5O2S/c1-2-3-4-13-22-23-16(26-13)21-15(25)20-8-7-19-14(24)10-5-6-11(17)12(18)9-10/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H2,20,21,23,25)
InChIKeyVNUKZGKTAKMRCI-UHFFFAOYSA-N
XLogP3.74
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]benzamide
CID 78875092
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
4-tert-butyl-N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 22830189
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3,4-dichlorobenzamide
CID 92659568
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55378023
N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191796
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 24648115
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473245
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide (CID 86987400) is N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide is CCCCc1nnc(NC(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide?
The InChIKey is VNUKZGKTAKMRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O2S/c1-2-3-4-13-22-23-16(26-13)21-15(25)20-8-7-19-14(24)10-5-6-11(17)12(18)9-10/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H2,20,21,23,25).
What are the key properties of N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide?
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide has a molecular weight of 416.33 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 86987400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).