[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C18H17N3O3S — CID 99631742

IUPAC[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H17N3O3S/c22-14-4-2-13(3-5-14)20-7-9-21(10-8-20)17(23)12-1-6-15-16(11-12)24-18(25)19-15/h1-6,11,22H,7-10H2,(H,19,25)
InChIKeyTUXUXCXWMAXWOL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.16
Rot. Bonds2

About [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 99631742) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID99631742
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H17N3O3S/c22-14-4-2-13(3-5-14)20-7-9-21(10-8-20)17(23)12-1-6-15-16(11-12)24-18(25)19-15/h1-6,11,22H,7-10H2,(H,19,25)
InChIKeyTUXUXCXWMAXWOL-UHFFFAOYSA-N
XLogP3.16
TPSA72.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247
6-hydroxy-3H-1,3-benzoxazole-2-thione
CID 14749846
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-iodophenyl)methanone
CID 2451417
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361332
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 99631742) is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is O=C(c1ccc2[nH]c(=S)oc2c1)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is TUXUXCXWMAXWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-14-4-2-13(3-5-14)20-7-9-21(10-8-20)17(23)12-1-6-15-16(11-12)24-18(25)19-15/h1-6,11,22H,7-10H2,(H,19,25).
What are the key properties of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 355.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 99631742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).