methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate

C18H19N5O3S — CID 53234422

IUPACmethyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCc1sc(-c3nncn3C(C)C)nc1-2
InChIInChI=1S/C18H19N5O3S/c1-10(2)23-9-19-22-16(23)17-21-15-12-5-4-11(20-18(24)25-3)8-13(12)26-7-6-14(15)27-17/h4-5,8-10H,6-7H2,1-3H3,(H,20,24)
InChIKeyJXFWGOITVVBZOB-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.76
Rot. Bonds3

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

methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate (PubChem CID 53234422) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate
PubChem CID53234422
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Namemethyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCc1sc(-c3nncn3C(C)C)nc1-2
InChIInChI=1S/C18H19N5O3S/c1-10(2)23-9-19-22-16(23)17-21-15-12-5-4-11(20-18(24)25-3)8-13(12)26-7-6-14(15)27-17/h4-5,8-10H,6-7H2,1-3H3,(H,20,24)
InChIKeyJXFWGOITVVBZOB-UHFFFAOYSA-N
XLogP3.76
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
CID 58203741
8-bromo-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;8-bromo-2-(1,3,4-oxadiazol-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 159023280
8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234892
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
N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
CID 10639189
tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
CID 58204215
8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
CID 162010275
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
3-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 58203695
8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
CID 159974961
2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide
CID 123279717
methyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]carbamate
CID 112989260

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate?
The IUPAC name of methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate (CID 53234422) is methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate.
What is the SMILES notation for methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate?
The canonical SMILES for methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate is COC(=O)Nc1ccc2c(c1)OCCc1sc(-c3nncn3C(C)C)nc1-2.
What is the InChIKey of methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate?
The InChIKey is JXFWGOITVVBZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10(2)23-9-19-22-16(23)17-21-15-12-5-4-11(20-18(24)25-3)8-13(12)26-7-6-14(15)27-17/h4-5,8-10H,6-7H2,1-3H3,(H,20,24).
What are the key properties of methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate?
methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate has a molecular weight of 385.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate is sourced from PubChem (CID 53234422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).