N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C22H28N4O3S — CID 66648268

IUPACN-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3S/c1-22(2)12-15-19(17(27)13-22)30-21(24-15)26-9-10-29-18-11-14(5-6-16(18)26)20(28)23-7-8-25(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,23,28)
InChIKeyAMAYPXCZVVRBQL-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.12
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 66648268) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID66648268
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3S/c1-22(2)12-15-19(17(27)13-22)30-21(24-15)26-9-10-29-18-11-14(5-6-16(18)26)20(28)23-7-8-25(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,23,28)
InChIKeyAMAYPXCZVVRBQL-UHFFFAOYSA-N
XLogP3.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 66648268) is N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is AMAYPXCZVVRBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(2)12-15-19(17(27)13-22)30-21(24-15)26-9-10-29-18-11-14(5-6-16(18)26)20(28)23-7-8-25(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,23,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 66648268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).