2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine

C32H38F2N6OS — CID 167608338

IUPAC2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(C6CCN(CCN(C)C)CC6)nc5c4)ncc3F)cc21
InChIInChI=1S/C32H38F2N6OS/c1-20(2)40-13-14-41-31-24(33)17-23(18-27(31)40)30-25(34)19-35-29(37-30)16-21-5-6-28-26(15-21)36-32(42-28)22-7-9-39(10-8-22)12-11-38(3)4/h5-6,15,17-20,22H,7-14,16H2,1-4H3
InChIKeyKROPUHDKHMBELN-UHFFFAOYSA-N
MW592.76 g/mol
LogP5.97
Rot. Bonds8

About 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine

2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine (PubChem CID 167608338) has the molecular formula C32H38F2N6OS and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine
PubChem CID167608338
Molecular FormulaC32H38F2N6OS
Molecular Weight592.76 g/mol
Exact Mass592.28
IUPAC Name2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(C6CCN(CCN(C)C)CC6)nc5c4)ncc3F)cc21
InChIInChI=1S/C32H38F2N6OS/c1-20(2)40-13-14-41-31-24(33)17-23(18-27(31)40)30-25(34)19-35-29(37-30)16-21-5-6-28-26(15-21)36-32(42-28)22-7-9-39(10-8-22)12-11-38(3)4/h5-6,15,17-20,22H,7-14,16H2,1-4H3
InChIKeyKROPUHDKHMBELN-UHFFFAOYSA-N
XLogP5.97
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine (CID 167608338) is 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(C6CCN(CCN(C)C)CC6)nc5c4)ncc3F)cc21.
What is the InChIKey of 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine?
The InChIKey is KROPUHDKHMBELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6OS/c1-20(2)40-13-14-41-31-24(33)17-23(18-27(31)40)30-25(34)19-35-29(37-30)16-21-5-6-28-26(15-21)36-32(42-28)22-7-9-39(10-8-22)12-11-38(3)4/h5-6,15,17-20,22H,7-14,16H2,1-4H3.
What are the key properties of 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine?
2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 592.76 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1,3-benzothiazol-2-yl]piperidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 167608338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).