4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one

C8H10ClN3OS — CID 67241715

IUPAC4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc(Cl)cs2)CCCN1
InChIInChI=1S/C8H10ClN3OS/c9-6-5-14-8(11-6)12-3-1-2-10-7(13)4-12/h5H,1-4H2,(H,10,13)
InChIKeyOQRUSCXIOOWEEX-UHFFFAOYSA-N
MW231.71 g/mol
LogP1.12
Rot. Bonds1

About 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one

4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one (PubChem CID 67241715) has the molecular formula C8H10ClN3OS and a molecular weight of 231.71 g/mol. Its IUPAC name is 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one
PubChem CID67241715
Molecular FormulaC8H10ClN3OS
Molecular Weight231.71 g/mol
Exact Mass231.02
IUPAC Name4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc(Cl)cs2)CCCN1
InChIInChI=1S/C8H10ClN3OS/c9-6-5-14-8(11-6)12-3-1-2-10-7(13)4-12/h5H,1-4H2,(H,10,13)
InChIKeyOQRUSCXIOOWEEX-UHFFFAOYSA-N
XLogP1.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.71
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one (CID 67241715) is 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one is O=C1CN(c2nc(Cl)cs2)CCCN1.
What is the InChIKey of 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one?
The InChIKey is OQRUSCXIOOWEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3OS/c9-6-5-14-8(11-6)12-3-1-2-10-7(13)4-12/h5H,1-4H2,(H,10,13).
What are the key properties of 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one?
4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one has a molecular weight of 231.71 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 67241715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).