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

C28H30N4O3S — CID 67081577

IUPAC4-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
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3cccc4c3OCCN4C)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C28H30N4O3S/c1-16-6-4-7-18(12-16)26-24(30-17(2)36-26)28(34)32-20(13-19-14-23(19)32)15-29-27(33)21-8-5-9-22-25(21)35-11-10-31(22)3/h4-9,12,19-20,23H,10-11,13-15H2,1-3H3,(H,29,33)/t19-,20+,23+/m1/s1
InChIKeyXNZRBTUVFURPDX-QTEQDKRBSA-N
MW502.64 g/mol
LogP4.29
Rot. Bonds5

About 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

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 (PubChem CID 67081577) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID67081577
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name4-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
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3cccc4c3OCCN4C)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C28H30N4O3S/c1-16-6-4-7-18(12-16)26-24(30-17(2)36-26)28(34)32-20(13-19-14-23(19)32)15-29-27(33)21-8-5-9-22-25(21)35-11-10-31(22)3/h4-9,12,19-20,23H,10-11,13-15H2,1-3H3,(H,29,33)/t19-,20+,23+/m1/s1
InChIKeyXNZRBTUVFURPDX-QTEQDKRBSA-N
XLogP4.29
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3cccc4c3OCCN4C)C[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 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?
The InChIKey is XNZRBTUVFURPDX-QTEQDKRBSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-16-6-4-7-18(12-16)26-24(30-17(2)36-26)28(34)32-20(13-19-14-23(19)32)15-29-27(33)21-8-5-9-22-25(21)35-11-10-31(22)3/h4-9,12,19-20,23H,10-11,13-15H2,1-3H3,(H,29,33)/t19-,20+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 502.64 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67081577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).