1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea

C17H25N5O3S — CID 22283206

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)NCCN(C)C)nc12
InChIInChI=1S/C17H25N5O3S/c1-21(2)7-6-18-16(23)20-17-19-14-13(24-3)5-4-12(15(14)26-17)22-8-10-25-11-9-22/h4-5H,6-11H2,1-3H3,(H2,18,19,20,23)
InChIKeyLEJPBKVTGKKKJN-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea

1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 22283206) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
PubChem CID22283206
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)NCCN(C)C)nc12
InChIInChI=1S/C17H25N5O3S/c1-21(2)7-6-18-16(23)20-17-19-14-13(24-3)5-4-12(15(14)26-17)22-8-10-25-11-9-22/h4-5H,6-11H2,1-3H3,(H2,18,19,20,23)
InChIKeyLEJPBKVTGKKKJN-UHFFFAOYSA-N
XLogP1.82
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]pyridine-4-carboxamide
CID 10160527
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
CID 142252388
2-(methoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 11553490
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
CID 163815671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (CID 22283206) is 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is COc1ccc(N2CCOCC2)c2sc(NC(=O)NCCN(C)C)nc12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is LEJPBKVTGKKKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-21(2)7-6-18-16(23)20-17-19-14-13(24-3)5-4-12(15(14)26-17)22-8-10-25-11-9-22/h4-5H,6-11H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 379.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 22283206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).