1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea

C18H17N3O3S2 — CID 2738839

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESO=C(NCc1csc(-c2cccs2)n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H17N3O3S2/c22-18(19-10-13-11-26-17(20-13)16-3-1-8-25-16)21-12-4-5-14-15(9-12)24-7-2-6-23-14/h1,3-5,8-9,11H,2,6-7,10H2,(H2,19,21,22)
InChIKeyHLMYEZMXRMMDOB-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.35
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 2738839) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID2738839
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESO=C(NCc1csc(-c2cccs2)n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H17N3O3S2/c22-18(19-10-13-11-26-17(20-13)16-3-1-8-25-16)21-12-4-5-14-15(9-12)24-7-2-6-23-14/h1,3-5,8-9,11H,2,6-7,10H2,(H2,19,21,22)
InChIKeyHLMYEZMXRMMDOB-UHFFFAOYSA-N
XLogP4.35
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 2738839) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea is O=C(NCc1csc(-c2cccs2)n1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is HLMYEZMXRMMDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-18(19-10-13-11-26-17(20-13)16-3-1-8-25-16)21-12-4-5-14-15(9-12)24-7-2-6-23-14/h1,3-5,8-9,11H,2,6-7,10H2,(H2,19,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 387.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 2738839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).