1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone

C11H16ClN3OS — CID 30775789

IUPAC1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-9(16)15-4-2-3-14(5-6-15)8-10-7-13-11(12)17-10/h7H,2-6,8H2,1H3
InChIKeyKHYVVLQYFWPOAU-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.85
Rot. Bonds2

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

1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 30775789) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID30775789
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-9(16)15-4-2-3-14(5-6-15)8-10-7-13-11(12)17-10/h7H,2-6,8H2,1H3
InChIKeyKHYVVLQYFWPOAU-UHFFFAOYSA-N
XLogP1.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 30775789) is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KHYVVLQYFWPOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-9(16)15-4-2-3-14(5-6-15)8-10-7-13-11(12)17-10/h7H,2-6,8H2,1H3.
What are the key properties of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 273.79 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 30775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).