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

C16H23F2N3OS — CID 154759958

IUPAC2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CN2CCCN(C(=O)CC3CC(F)(F)C3)CC2)cs1
InChIInChI=1S/C16H23F2N3OS/c1-12-19-14(11-23-12)10-20-3-2-4-21(6-5-20)15(22)7-13-8-16(17,18)9-13/h11,13H,2-10H2,1H3
InChIKeyHKWKMRKQDARUHC-UHFFFAOYSA-N
MW343.44 g/mol
LogP2.92
Rot. Bonds4

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

2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 154759958) has the molecular formula C16H23F2N3OS and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID154759958
Molecular FormulaC16H23F2N3OS
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CN2CCCN(C(=O)CC3CC(F)(F)C3)CC2)cs1
InChIInChI=1S/C16H23F2N3OS/c1-12-19-14(11-23-12)10-20-3-2-4-21(6-5-20)15(22)7-13-8-16(17,18)9-13/h11,13H,2-10H2,1H3
InChIKeyHKWKMRKQDARUHC-UHFFFAOYSA-N
XLogP2.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 154759958) is 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1nc(CN2CCCN(C(=O)CC3CC(F)(F)C3)CC2)cs1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HKWKMRKQDARUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3OS/c1-12-19-14(11-23-12)10-20-3-2-4-21(6-5-20)15(22)7-13-8-16(17,18)9-13/h11,13H,2-10H2,1H3.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 343.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 154759958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).