(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol

C22H27N5O3S — CID 58203922

IUPAC(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2
InChIInChI=1S/C22H27N5O3S/c1-13(2)27-21(23-12-24-27)22-25-20-17-4-3-14(7-18(17)30-6-5-19(20)31-22)15-8-26(9-15)10-16(29)11-28/h3-4,7,12-13,15-16,28-29H,5-6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyKHRLMIWRORQPPP-INIZCTEOSA-N
MW441.56 g/mol
LogP2.34
Rot. Bonds6

About (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol

(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol (PubChem CID 58203922) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol
PubChem CID58203922
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2
InChIInChI=1S/C22H27N5O3S/c1-13(2)27-21(23-12-24-27)22-25-20-17-4-3-14(7-18(17)30-6-5-19(20)31-22)15-8-26(9-15)10-16(29)11-28/h3-4,7,12-13,15-16,28-29H,5-6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyKHRLMIWRORQPPP-INIZCTEOSA-N
XLogP2.34
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol (CID 58203922) is (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2.
What is the InChIKey of (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol?
The InChIKey is KHRLMIWRORQPPP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13(2)27-21(23-12-24-27)22-25-20-17-4-3-14(7-18(17)30-6-5-19(20)31-22)15-8-26(9-15)10-16(29)11-28/h3-4,7,12-13,15-16,28-29H,5-6,8-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol?
(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol has a molecular weight of 441.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 58203922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).