2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

C19H25N5O3S — CID 161378597

IUPAC2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C3CN(C(N)=O)C4CCN3C4)nc12
InChIInChI=1S/C19H25N5O3S/c1-26-15-3-2-13(22-6-8-27-9-7-22)17-16(15)21-18(28-17)14-11-24(19(20)25)12-4-5-23(14)10-12/h2-3,12,14H,4-11H2,1H3,(H2,20,25)
InChIKeyVRKICYYUEMTTNQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.65
Rot. Bonds3

About 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (PubChem CID 161378597) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
PubChem CID161378597
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C3CN(C(N)=O)C4CCN3C4)nc12
InChIInChI=1S/C19H25N5O3S/c1-26-15-3-2-13(22-6-8-27-9-7-22)17-16(15)21-18(28-17)14-11-24(19(20)25)12-4-5-23(14)10-12/h2-3,12,14H,4-11H2,1H3,(H2,20,25)
InChIKeyVRKICYYUEMTTNQ-UHFFFAOYSA-N
XLogP1.65
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
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

(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 172688901
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
(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-methylpropanamide
CID 22283227
2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 172693571
4-methoxy-7-morpholin-4-yl-N-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 21137064
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
CID 163815671
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The IUPAC name of 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (CID 161378597) is 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.
What is the SMILES notation for 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The canonical SMILES for 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is COc1ccc(N2CCOCC2)c2sc(C3CN(C(N)=O)C4CCN3C4)nc12.
What is the InChIKey of 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The InChIKey is VRKICYYUEMTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-26-15-3-2-13(22-6-8-27-9-7-22)17-16(15)21-18(28-17)14-11-24(19(20)25)12-4-5-23(14)10-12/h2-3,12,14H,4-11H2,1H3,(H2,20,25).
What are the key properties of 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is sourced from PubChem (CID 161378597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).