1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C10H13ClN4O2S — CID 80617829

IUPAC1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H13ClN4O2S/c1-7(16)14-3-2-4-15(6-5-14)9(17)8-12-13-10(11)18-8/h2-6H2,1H3
InChIKeyJQVRGAFMTXDOBN-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.89
Rot. Bonds1

About 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 80617829) has the molecular formula C10H13ClN4O2S and a molecular weight of 288.76 g/mol. Its IUPAC name is 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID80617829
Molecular FormulaC10H13ClN4O2S
Molecular Weight288.76 g/mol
Exact Mass288.04
IUPAC Name1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H13ClN4O2S/c1-7(16)14-3-2-4-15(6-5-14)9(17)8-12-13-10(11)18-8/h2-6H2,1H3
InChIKeyJQVRGAFMTXDOBN-UHFFFAOYSA-N
XLogP0.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 80617829) is 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JQVRGAFMTXDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2S/c1-7(16)14-3-2-4-15(6-5-14)9(17)8-12-13-10(11)18-8/h2-6H2,1H3.
What are the key properties of 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 288.76 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80617829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).