N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide

C25H26N4O3S2 — CID 91485936

IUPACN-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2NCCO3)c1
InChIInChI=1S/C25H26N4O3S2/c1-15-5-3-6-17(11-15)23-22(28-16(2)34-23)25(31)29-14-33-13-18(29)12-27-24(30)19-7-4-8-20-21(19)26-9-10-32-20/h3-8,11,18,26H,9-10,12-14H2,1-2H3,(H,27,30)/t18-/m1/s1
InChIKeyXJYONEICGGGFIQ-GOSISDBHSA-N
MW494.64 g/mol
LogP4.18
Rot. Bonds5

About N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide

N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide (PubChem CID 91485936) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide
PubChem CID91485936
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC NameN-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2NCCO3)c1
InChIInChI=1S/C25H26N4O3S2/c1-15-5-3-6-17(11-15)23-22(28-16(2)34-23)25(31)29-14-33-13-18(29)12-27-24(30)19-7-4-8-20-21(19)26-9-10-32-20/h3-8,11,18,26H,9-10,12-14H2,1-2H3,(H,27,30)/t18-/m1/s1
InChIKeyXJYONEICGGGFIQ-GOSISDBHSA-N
XLogP4.18
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide with MolForge

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Related Compounds

N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 67018188
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 91282091
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-1,3-benzoxazole-7-carboxamide
CID 91258637
4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide
CID 91385022
2-chloro-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzothiazole-4-carboxamide
CID 91133140
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 66998017
4-methyl-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67081577
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815676
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide
CID 25073409
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
CID 67081148
2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815097

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide?
The IUPAC name of N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide (CID 91485936) is N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2NCCO3)c1.
What is the InChIKey of N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide?
The InChIKey is XJYONEICGGGFIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-15-5-3-6-17(11-15)23-22(28-16(2)34-23)25(31)29-14-33-13-18(29)12-27-24(30)19-7-4-8-20-21(19)26-9-10-32-20/h3-8,11,18,26H,9-10,12-14H2,1-2H3,(H,27,30)/t18-/m1/s1.
What are the key properties of N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide?
N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 91485936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).