tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate

C26H33N5O3S — CID 58204086

IUPACtert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc1-2
InChIInChI=1S/C26H33N5O3S/c1-16(2)31-23(27-15-28-31)24-29-22-19-14-18(6-7-20(19)33-13-10-21(22)35-24)17-8-11-30(12-9-17)25(32)34-26(3,4)5/h6-7,14-17H,8-13H2,1-5H3
InChIKeyQWEYDOOVMRBPNF-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate (PubChem CID 58204086) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
PubChem CID58204086
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc1-2
InChIInChI=1S/C26H33N5O3S/c1-16(2)31-23(27-15-28-31)24-29-22-19-14-18(6-7-20(19)33-13-10-21(22)35-24)17-8-11-30(12-9-17)25(32)34-26(3,4)5/h6-7,14-17H,8-13H2,1-5H3
InChIKeyQWEYDOOVMRBPNF-UHFFFAOYSA-N
XLogP5.70
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]-1H-pyrimidine-2,4-dione
CID 58203691
tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 58204849
[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174791917
2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 67050642
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
CID 168797719
tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate
CID 58203701
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
CID 67465738
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate (CID 58204086) is tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate is CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc1-2.
What is the InChIKey of tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate?
The InChIKey is QWEYDOOVMRBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-16(2)31-23(27-15-28-31)24-29-22-19-14-18(6-7-20(19)33-13-10-21(22)35-24)17-8-11-30(12-9-17)25(32)34-26(3,4)5/h6-7,14-17H,8-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58204086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).