N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide

C20H21N5O3S — CID 1335418

IUPACN-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-19(27)23-20-25-24-18(29-20)12-17(26)21-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H2,22,23,25,27)
InChIKeyQNHLVYIYPUQHNI-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.44
Rot. Bonds8

About N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide

N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1335418) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1335418
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-19(27)23-20-25-24-18(29-20)12-17(26)21-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H2,22,23,25,27)
InChIKeyQNHLVYIYPUQHNI-UHFFFAOYSA-N
XLogP3.44
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide (CID 1335418) is N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide is CCOc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QNHLVYIYPUQHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-19(27)23-20-25-24-18(29-20)12-17(26)21-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H2,22,23,25,27).
What are the key properties of N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide?
N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1335418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).