[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

C14H18F3N3OS — CID 164639289

IUPAC[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(C(F)(F)F)n2)CCN(C2CC2)C1
InChIInChI=1S/C14H18F3N3OS/c1-9-6-19(10-2-3-10)4-5-20(7-9)12(21)11-8-22-13(18-11)14(15,16)17/h8-10H,2-7H2,1H3/t9-/m0/s1
InChIKeyJYHOIBGCTQBYJA-VIFPVBQESA-N
MW333.38 g/mol
LogP2.72
Rot. Bonds2

About [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 164639289) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
PubChem CID164639289
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(C(F)(F)F)n2)CCN(C2CC2)C1
InChIInChI=1S/C14H18F3N3OS/c1-9-6-19(10-2-3-10)4-5-20(7-9)12(21)11-8-22-13(18-11)14(15,16)17/h8-10H,2-7H2,1H3/t9-/m0/s1
InChIKeyJYHOIBGCTQBYJA-VIFPVBQESA-N
XLogP2.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (CID 164639289) is [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2csc(C(F)(F)F)n2)CCN(C2CC2)C1.
What is the InChIKey of [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is JYHOIBGCTQBYJA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3N3OS/c1-9-6-19(10-2-3-10)4-5-20(7-9)12(21)11-8-22-13(18-11)14(15,16)17/h8-10H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
[(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 333.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-cyclopropyl-6-methyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 164639289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).