N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline

C22H25N3O3S2 — CID 158199260

IUPACN,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
SMILESCc1cc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)cc(C)c1N(C)C
InChIInChI=1S/C22H25N3O3S2/c1-15-11-17(12-16(2)22(15)24(3)4)25-8-9-28-20-13-18(5-6-19(20)25)30(26,27)14-21-23-7-10-29-21/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyGASPPNKGNUUJOQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.33
Rot. Bonds5

About N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline

N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline (PubChem CID 158199260) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline.

Molecular Properties

Compound NameN,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
PubChem CID158199260
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
SMILESCc1cc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)cc(C)c1N(C)C
InChIInChI=1S/C22H25N3O3S2/c1-15-11-17(12-16(2)22(15)24(3)4)25-8-9-28-20-13-18(5-6-19(20)25)30(26,27)14-21-23-7-10-29-21/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyGASPPNKGNUUJOQ-UHFFFAOYSA-N
XLogP4.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158670556
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158865591
4-(3-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 162147027
4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159927665
3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol
CID 158383770
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159966457
(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711912
4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 123291780
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186

Frequently Asked Questions

What is the IUPAC name of N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline?
The IUPAC name of N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline (CID 158199260) is N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline.
What is the SMILES notation for N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline?
The canonical SMILES for N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline is Cc1cc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)cc(C)c1N(C)C.
What is the InChIKey of N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline?
The InChIKey is GASPPNKGNUUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-11-17(12-16(2)22(15)24(3)4)25-8-9-28-20-13-18(5-6-19(20)25)30(26,27)14-21-23-7-10-29-21/h5-7,10-13H,8-9,14H2,1-4H3.
What are the key properties of N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline?
N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline has a molecular weight of 443.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline is sourced from PubChem (CID 158199260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).