1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

C10H14ClN3OS — CID 83155375

IUPAC1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-8(15)13-3-2-4-14(6-5-13)10-12-9(11)7-16-10/h7H,2-6H2,1H3
InChIKeyHMZWKAKMKCXORC-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.86
Rot. Bonds1

About 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 83155375) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID83155375
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-8(15)13-3-2-4-14(6-5-13)10-12-9(11)7-16-10/h7H,2-6H2,1H3
InChIKeyHMZWKAKMKCXORC-UHFFFAOYSA-N
XLogP1.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (CID 83155375) is 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nc(Cl)cs2)CC1.
What is the InChIKey of 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HMZWKAKMKCXORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-8(15)13-3-2-4-14(6-5-13)10-12-9(11)7-16-10/h7H,2-6H2,1H3.
What are the key properties of 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 259.76 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 83155375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).