2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide

C24H30N6O2S — CID 123910802

IUPAC2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCC(c2ccc3c(c2)OCCc2sc(-c4ncnn4C(C)C)nc2-3)CC1
InChIInChI=1S/C24H30N6O2S/c1-14(2)30-23(26-13-27-30)24-28-21-18-5-4-17(12-19(18)32-11-8-20(21)33-24)16-6-9-29(10-7-16)15(3)22(25)31/h4-5,12-16H,6-11H2,1-3H3,(H2,25,31)
InChIKeyQTCXEOGCWHLNDK-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide

2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide (PubChem CID 123910802) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
PubChem CID123910802
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCC(c2ccc3c(c2)OCCc2sc(-c4ncnn4C(C)C)nc2-3)CC1
InChIInChI=1S/C24H30N6O2S/c1-14(2)30-23(26-13-27-30)24-28-21-18-5-4-17(12-19(18)32-11-8-20(21)33-24)16-6-9-29(10-7-16)15(3)22(25)31/h4-5,12-16H,6-11H2,1-3H3,(H2,25,31)
InChIKeyQTCXEOGCWHLNDK-UHFFFAOYSA-N
XLogP3.64
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide?
The IUPAC name of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide (CID 123910802) is 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide.
What is the SMILES notation for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide?
The canonical SMILES for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide is CC(C(N)=O)N1CCC(c2ccc3c(c2)OCCc2sc(-c4ncnn4C(C)C)nc2-3)CC1.
What is the InChIKey of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide?
The InChIKey is QTCXEOGCWHLNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-14(2)30-23(26-13-27-30)24-28-21-18-5-4-17(12-19(18)32-11-8-20(21)33-24)16-6-9-29(10-7-16)15(3)22(25)31/h4-5,12-16H,6-11H2,1-3H3,(H2,25,31).
What are the key properties of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide?
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide has a molecular weight of 466.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 123910802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).