4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide

C24H36N4O3S — CID 132941757

IUPAC4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29)
InChIKeyICQXQZUVCBUGLO-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.37
Rot. Bonds7

About 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide

4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide (PubChem CID 132941757) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
PubChem CID132941757
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29)
InChIKeyICQXQZUVCBUGLO-UHFFFAOYSA-N
XLogP4.37
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide (CID 132941757) is 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide is CCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide?
The InChIKey is ICQXQZUVCBUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29).
What are the key properties of 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide?
4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 132941757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).