(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C20H25F2N3OS — CID 59338425

IUPAC(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccc(F)cc3F)nc2C)CC1
InChIInChI=1S/C20H25F2N3OS/c1-3-4-8-24-9-5-10-25(12-11-24)20(26)18-14(2)23-19(27-18)16-7-6-15(21)13-17(16)22/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyFFCQVAOJSOYBSM-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.34
Rot. Bonds5

About (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 59338425) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID59338425
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC Name(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccc(F)cc3F)nc2C)CC1
InChIInChI=1S/C20H25F2N3OS/c1-3-4-8-24-9-5-10-25(12-11-24)20(26)18-14(2)23-19(27-18)16-7-6-15(21)13-17(16)22/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyFFCQVAOJSOYBSM-UHFFFAOYSA-N
XLogP4.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 59338425) is (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is CCCCN1CCCN(C(=O)c2sc(-c3ccc(F)cc3F)nc2C)CC1.
What is the InChIKey of (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is FFCQVAOJSOYBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-3-4-8-24-9-5-10-25(12-11-24)20(26)18-14(2)23-19(27-18)16-7-6-15(21)13-17(16)22/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
(4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 393.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1,4-diazepan-1-yl)-[2-(2,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59338425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).