2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine

C30H38BClN4O4S2 — CID 174054589

IUPAC2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESCN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C18H25BN2O3S.C12H13ClN2OS/c1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12/h6-7,10,14H,8-9,11H2,1-5H3;2-3,6,10H,4-5,7H2,1H3
InChIKeyFDMBHKGQXVPUCN-UHFFFAOYSA-N
MW629.06 g/mol
LogP5.55
Rot. Bonds3

About 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine

2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 174054589) has the molecular formula C30H38BClN4O4S2 and a molecular weight of 629.06 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID174054589
Molecular FormulaC30H38BClN4O4S2
Molecular Weight629.06 g/mol
Exact Mass628.21
IUPAC Name2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESCN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C18H25BN2O3S.C12H13ClN2OS/c1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12/h6-7,10,14H,8-9,11H2,1-5H3;2-3,6,10H,4-5,7H2,1H3
InChIKeyFDMBHKGQXVPUCN-UHFFFAOYSA-N
XLogP5.55
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one
CID 165069963
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol
CID 174054639
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
5-chloro-N-[(4-methylmorpholin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79072334
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751879
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 175802604
5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole
CID 174003114

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine (CID 174054589) is 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine is CN1CCOC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)C1.CN1CCOC(c2nc3cc(Cl)ccc3s2)C1.
What is the InChIKey of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is FDMBHKGQXVPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3S.C12H13ClN2OS/c1-17(2)18(3,4)24-19(23-17)12-6-7-15-13(10-12)20-16(25-15)14-11-21(5)8-9-22-14;1-15-4-5-16-10(7-15)12-14-9-6-8(13)2-3-11(9)17-12/h6-7,10,14H,8-9,11H2,1-5H3;2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine?
2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 629.06 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 174054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).