[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium

C22H24N5O3S+ — CID 143239067

IUPAC[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium
SMILESO=[NH+]c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C22H23N5O3S/c28-22(18-15-16(23-29)5-6-19(18)25-11-13-30-14-12-25)27-9-7-26(8-10-27)21-17-3-1-2-4-20(17)31-24-21/h1-6,15H,7-14H2/p+1
InChIKeyJUWMKEHXYCJFLK-UHFFFAOYSA-O
MW438.53 g/mol
LogP1.57
Rot. Bonds4

About [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium

[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium (PubChem CID 143239067) has the molecular formula C22H24N5O3S+ and a molecular weight of 438.53 g/mol. Its IUPAC name is [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium.

Molecular Properties

Compound Name[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium
PubChem CID143239067
Molecular FormulaC22H24N5O3S+
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium
SMILESO=[NH+]c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C22H23N5O3S/c28-22(18-15-16(23-29)5-6-19(18)25-11-13-30-14-12-25)27-9-7-26(8-10-27)21-17-3-1-2-4-20(17)31-24-21/h1-6,15H,7-14H2/p+1
InChIKeyJUWMKEHXYCJFLK-UHFFFAOYSA-O
XLogP1.57
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 51583727
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157019312
5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91780975
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
CID 4870859
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
CID 4901433
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097578

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium?
The IUPAC name of [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium (CID 143239067) is [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium.
What is the SMILES notation for [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium?
The canonical SMILES for [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium is O=[NH+]c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium?
The InChIKey is JUWMKEHXYCJFLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O3S/c28-22(18-15-16(23-29)5-6-19(18)25-11-13-30-14-12-25)27-9-7-26(8-10-27)21-17-3-1-2-4-20(17)31-24-21/h1-6,15H,7-14H2/p+1.
What are the key properties of [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium?
[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium has a molecular weight of 438.53 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium is sourced from PubChem (CID 143239067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).