N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide

C21H21ClN4O3S — CID 2204791

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-2-3-4-18(27)23-16-9-5-14(6-10-16)20(28)24-21-26-25-19(30-21)13-29-17-11-7-15(22)8-12-17/h5-12H,2-4,13H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyPAVPQKXLDLVFEQ-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.15
Rot. Bonds9

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (PubChem CID 2204791) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
PubChem CID2204791
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-2-3-4-18(27)23-16-9-5-14(6-10-16)20(28)24-21-26-25-19(30-21)13-29-17-11-7-15(22)8-12-17/h5-12H,2-4,13H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyPAVPQKXLDLVFEQ-UHFFFAOYSA-N
XLogP5.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17309740
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17321447
N-(4-chlorophenyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400163
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
4-chloro-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 11078884
3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 108802955

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (CID 2204791) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide is CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The InChIKey is PAVPQKXLDLVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-2-3-4-18(27)23-16-9-5-14(6-10-16)20(28)24-21-26-25-19(30-21)13-29-17-11-7-15(22)8-12-17/h5-12H,2-4,13H2,1H3,(H,23,27)(H,24,26,28).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide has a molecular weight of 444.94 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide is sourced from PubChem (CID 2204791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).