N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H21N3O3S — CID 42897345

IUPACN,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N3CC(C(=O)N(C)C)Oc4ccccc43)cs2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-8-10-15(11-9-14)20-23-16(13-29-20)21(26)25-12-19(22(27)24(2)3)28-18-7-5-4-6-17(18)25/h4-11,13,19H,12H2,1-3H3
InChIKeyOKILCZDDCPLHRK-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.61
Rot. Bonds3

About N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42897345) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42897345
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N3CC(C(=O)N(C)C)Oc4ccccc43)cs2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-8-10-15(11-9-14)20-23-16(13-29-20)21(26)25-12-19(22(27)24(2)3)28-18-7-5-4-6-17(18)25/h4-11,13,19H,12H2,1-3H3
InChIKeyOKILCZDDCPLHRK-UHFFFAOYSA-N
XLogP3.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42897345) is N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(-c2nc(C(=O)N3CC(C(=O)N(C)C)Oc4ccccc43)cs2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OKILCZDDCPLHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-8-10-15(11-9-14)20-23-16(13-29-20)21(26)25-12-19(22(27)24(2)3)28-18-7-5-4-6-17(18)25/h4-11,13,19H,12H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42897345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).