1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C24H26N6O2S — CID 58203765

IUPAC1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4nccn4C4CNC4)nc2-3)cn1
InChIInChI=1S/C24H26N6O2S/c1-24(2,31)14-29-13-16(10-27-29)15-3-4-18-19(9-15)32-8-5-20-21(18)28-23(33-20)22-26-6-7-30(22)17-11-25-12-17/h3-4,6-7,9-10,13,17,25,31H,5,8,11-12,14H2,1-2H3
InChIKeyIDTPGNCDJYCMSG-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 58203765) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID58203765
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4nccn4C4CNC4)nc2-3)cn1
InChIInChI=1S/C24H26N6O2S/c1-24(2,31)14-29-13-16(10-27-29)15-3-4-18-19(9-15)32-8-5-20-21(18)28-23(33-20)22-26-6-7-30(22)17-11-25-12-17/h3-4,6-7,9-10,13,17,25,31H,5,8,11-12,14H2,1-2H3
InChIKeyIDTPGNCDJYCMSG-UHFFFAOYSA-N
XLogP3.39
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

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
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
2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol
CID 58204036
4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 58204209
2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 162564809
2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66653436
1-methyl-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]pyridin-2-one
CID 58203748
8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58204111
(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203913
N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 58203731
2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 66886176
N-methyl-2-[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]ethanesulfonamide
CID 58203980

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 58203765) is 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4nccn4C4CNC4)nc2-3)cn1.
What is the InChIKey of 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is IDTPGNCDJYCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-24(2,31)14-29-13-16(10-27-29)15-3-4-18-19(9-15)32-8-5-20-21(18)28-23(33-20)22-26-6-7-30(22)17-11-25-12-17/h3-4,6-7,9-10,13,17,25,31H,5,8,11-12,14H2,1-2H3.
What are the key properties of 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 462.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58203765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).