1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

C34H36N8O5S — CID 136992835

IUPAC1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
SMILES[H]/N=C(/C=C(/NC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCCCC4=O)s3)cc2)nc1)Nc1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C34H36N8O5S/c1-34(2,3)28(35)17-29(39-22-9-12-25-26(16-22)46-15-14-45-25)41-31(44)40-23-18-36-32(37-19-23)47-24-10-7-21(8-11-24)27-20-38-33(48-27)42-13-5-4-6-30(42)43/h7-12,16-20,35,39H,4-6,13-15H2,1-3H3,(H2,40,41,44)/b29-17+,35-28-
InChIKeyOWBWJXKORMLOJE-IJDHMXPXSA-N
MW668.78 g/mol
LogP6.82
Rot. Bonds9

About 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 136992835) has the molecular formula C34H36N8O5S and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
PubChem CID136992835
Molecular FormulaC34H36N8O5S
Molecular Weight668.78 g/mol
Exact Mass668.25
IUPAC Name1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
SMILES[H]/N=C(/C=C(/NC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCCCC4=O)s3)cc2)nc1)Nc1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C34H36N8O5S/c1-34(2,3)28(35)17-29(39-22-9-12-25-26(16-22)46-15-14-45-25)41-31(44)40-23-18-36-32(37-19-23)47-24-10-7-21(8-11-24)27-20-38-33(48-27)42-13-5-4-6-30(42)43/h7-12,16-20,35,39H,4-6,13-15H2,1-3H3,(H2,40,41,44)/b29-17+,35-28-
InChIKeyOWBWJXKORMLOJE-IJDHMXPXSA-N
XLogP6.82
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (CID 136992835) is 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is [H]/N=C(/C=C(/NC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCCCC4=O)s3)cc2)nc1)Nc1ccc2c(c1)OCCO2)C(C)(C)C.
What is the InChIKey of 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The InChIKey is OWBWJXKORMLOJE-IJDHMXPXSA-N. The full InChI is InChI=1S/C34H36N8O5S/c1-34(2,3)28(35)17-29(39-22-9-12-25-26(16-22)46-15-14-45-25)41-31(44)40-23-18-36-32(37-19-23)47-24-10-7-21(8-11-24)27-20-38-33(48-27)42-13-5-4-6-30(42)43/h7-12,16-20,35,39H,4-6,13-15H2,1-3H3,(H2,40,41,44)/b29-17+,35-28-.
What are the key properties of 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 668.78 g/mol, XLogP of 6.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-imino-4,4-dimethylpent-1-enyl]-3-[2-[4-[2-(2-oxopiperidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 136992835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).