1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea

C20H21N3O2S — CID 72846077

IUPAC1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O2S/c24-19(23-16-6-7-17-18(12-16)26-14-22-17)21-13-20(8-10-25-11-9-20)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H2,21,23,24)
InChIKeyFAKYTXBRIZEKPL-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.17
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea

1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 72846077) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID72846077
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O2S/c24-19(23-16-6-7-17-18(12-16)26-14-22-17)21-13-20(8-10-25-11-9-20)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H2,21,23,24)
InChIKeyFAKYTXBRIZEKPL-UHFFFAOYSA-N
XLogP4.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 99800169
1-(3,5-dimethylphenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213875
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
1-(1,3-benzothiazol-6-yl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 97435153
1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519063
1-(3,4-difluorophenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113215039
1-(3-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
CID 14977495
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[4-(hydroxymethyl)oxan-4-yl]-1,3-benzothiazole-6-carboxamide
CID 104630575
1-(2-methyltetrazol-5-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 138026038
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea (CID 72846077) is 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea is O=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is FAKYTXBRIZEKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(23-16-6-7-17-18(12-16)26-14-22-17)21-13-20(8-10-25-11-9-20)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H2,21,23,24).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 367.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 72846077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).