4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide

C17H23N5OS — CID 811303

IUPAC4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C17H23N5OS/c1-2-18-16(23)21-9-6-10-22(12-11-21)17-19-15(20-24-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,18,23)
InChIKeyJFVWXVKOHLUKSZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.37
Rot. Bonds4

About 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 811303) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID811303
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C17H23N5OS/c1-2-18-16(23)21-9-6-10-22(12-11-21)17-19-15(20-24-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,18,23)
InChIKeyJFVWXVKOHLUKSZ-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3606402
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide (CID 811303) is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is JFVWXVKOHLUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-18-16(23)21-9-6-10-22(12-11-21)17-19-15(20-24-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,18,23).
What are the key properties of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide?
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 811303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).