1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea

C17H20N4O3S — CID 51944913

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O3S/c1-10(12-5-6-13-14(9-12)24-8-2-7-23-13)18-16(22)19-17-21-20-15(25-17)11-3-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H2,18,19,21,22)/t10-/m1/s1
InChIKeyCOUBUPOUKINFET-SNVBAGLBSA-N
MW360.44 g/mol
LogP3.46
Rot. Bonds4

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea (PubChem CID 51944913) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
PubChem CID51944913
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O3S/c1-10(12-5-6-13-14(9-12)24-8-2-7-23-13)18-16(22)19-17-21-20-15(25-17)11-3-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H2,18,19,21,22)/t10-/m1/s1
InChIKeyCOUBUPOUKINFET-SNVBAGLBSA-N
XLogP3.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
CID 94655336
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 95132957
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 52593631
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825059
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea (CID 51944913) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea is C[C@@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea?
The InChIKey is COUBUPOUKINFET-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-10(12-5-6-13-14(9-12)24-8-2-7-23-13)18-16(22)19-17-21-20-15(25-17)11-3-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H2,18,19,21,22)/t10-/m1/s1.
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea has a molecular weight of 360.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea is sourced from PubChem (CID 51944913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).